N-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethyl]-4-chloro-1-(oxetan-3-yl)indole-3-carboxamide;4-chloro-N-(3,3-difluorobutyl)-1-(oxetan-3-yl)indole-3-carboxamide;4-chloro-N-(2-fluoropropyl)-1-(oxetan-3-yl)indole-3-carboxamide;4-chloro-N-(oxan-3-ylmethyl)-1-(oxetan-3-yl)indole-3-carboxamide

C70H77Cl4F3N8O9 — CID 158298456

IUPACN-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethyl]-4-chloro-1-(oxetan-3-yl)indole-3-carboxamide;4-chloro-N-(3,3-difluorobutyl)-1-(oxetan-3-yl)indole-3-carboxamide;4-chloro-N-(2-fluoropropyl)-1-(oxetan-3-yl)indole-3-carboxamide;4-chloro-N-(oxan-3-ylmethyl)-1-(oxetan-3-yl)indole-3-carboxamide
SMILESCC(F)(F)CCNC(=O)c1cn(C2COC2)c2cccc(Cl)c12.CC(F)CNC(=O)c1cn(C2COC2)c2cccc(Cl)c12.O=C(NCC1CCCOC1)c1cn(C2COC2)c2cccc(Cl)c12.O=C(NCC[C@@H]1C[C@@H]2C=C[C@H]1C2)c1cn(C2COC2)c2cccc(Cl)c12
InChIInChI=1S/C21H23ClN2O2.C18H21ClN2O3.C16H17ClF2N2O2.C15H16ClFN2O2/c22-18-2-1-3-19-20(18)17(10-24(19)16-11-26-12-16)21(25)23-7-6-15-9-13-4-5-14(15)8-13;19-15-4-1-5-16-17(15)14(8-21(16)13-10-24-11-13)18(22)20-7-12-3-2-6-23-9-12;1-16(18,19)5-6-20-15(22)11-7-21(10-8-23-9-10)13-4-2-3-12(17)14(11)13;1-9(17)5-18-15(20)11-6-19(10-7-21-8-10)13-4-2-3-12(16)14(11)13/h1-5,10,13-16H,6-9,11-12H2,(H,23,25);1,4-5,8,12-13H,2-3,6-7,9-11H2,(H,20,22);2-4,7,10H,5-6,8-9H2,1H3,(H,20,22);2-4,6,9-10H,5,7-8H2,1H3,(H,18,20)/t13-,14+,15-;;;/m1.../s1
InChIKeyGMEYGXLDGDJQKG-HHFOEBBZSA-N
MW1373.24 g/mol
LogP13.82
Rot. Bonds18

About N-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethyl]-4-chloro-1-(oxetan-3-yl)indole-3-carboxamide;4-chloro-N-(3,3-difluorobutyl)-1-(oxetan-3-yl)indole-3-carboxamide;4-chloro-N-(2-fluoropropyl)-1-(oxetan-3-yl)indole-3-carboxamide;4-chloro-N-(oxan-3-ylmethyl)-1-(oxetan-3-yl)indole-3-carboxamide

N-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethyl]-4-chloro-1-(oxetan-3-yl)indole-3-carboxamide;4-chloro-N-(3,3-difluorobutyl)-1-(oxetan-3-yl)indole-3-carboxamide;4-chloro-N-(2-fluoropropyl)-1-(oxetan-3-yl)indole-3-carboxamide;4-chloro-N-(oxan-3-ylmethyl)-1-(oxetan-3-yl)indole-3-carboxamide (PubChem CID 158298456) has the molecular formula C70H77Cl4F3N8O9 and a molecular weight of 1373.24 g/mol. Its IUPAC name is N-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethyl]-4-chloro-1-(oxetan-3-yl)indole-3-carboxamide;4-chloro-N-(3,3-difluorobutyl)-1-(oxetan-3-yl)indole-3-carboxamide;4-chloro-N-(2-fluoropropyl)-1-(oxetan-3-yl)indole-3-carboxamide;4-chloro-N-(oxan-3-ylmethyl)-1-(oxetan-3-yl)indole-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethyl]-4-chloro-1-(oxetan-3-yl)indole-3-carboxamide;4-chloro-N-(3,3-difluorobutyl)-1-(oxetan-3-yl)indole-3-carboxamide;4-chloro-N-(2-fluoropropyl)-1-(oxetan-3-yl)indole-3-carboxamide;4-chloro-N-(oxan-3-ylmethyl)-1-(oxetan-3-yl)indole-3-carboxamide
PubChem CID158298456
Molecular FormulaC70H77Cl4F3N8O9
Molecular Weight1373.24 g/mol
Exact Mass1370.45
IUPAC NameN-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethyl]-4-chloro-1-(oxetan-3-yl)indole-3-carboxamide;4-chloro-N-(3,3-difluorobutyl)-1-(oxetan-3-yl)indole-3-carboxamide;4-chloro-N-(2-fluoropropyl)-1-(oxetan-3-yl)indole-3-carboxamide;4-chloro-N-(oxan-3-ylmethyl)-1-(oxetan-3-yl)indole-3-carboxamide
SMILESCC(F)(F)CCNC(=O)c1cn(C2COC2)c2cccc(Cl)c12.CC(F)CNC(=O)c1cn(C2COC2)c2cccc(Cl)c12.O=C(NCC1CCCOC1)c1cn(C2COC2)c2cccc(Cl)c12.O=C(NCC[C@@H]1C[C@@H]2C=C[C@H]1C2)c1cn(C2COC2)c2cccc(Cl)c12
InChIInChI=1S/C21H23ClN2O2.C18H21ClN2O3.C16H17ClF2N2O2.C15H16ClFN2O2/c22-18-2-1-3-19-20(18)17(10-24(19)16-11-26-12-16)21(25)23-7-6-15-9-13-4-5-14(15)8-13;19-15-4-1-5-16-17(15)14(8-21(16)13-10-24-11-13)18(22)20-7-12-3-2-6-23-9-12;1-16(18,19)5-6-20-15(22)11-7-21(10-8-23-9-10)13-4-2-3-12(17)14(11)13;1-9(17)5-18-15(20)11-6-19(10-7-21-8-10)13-4-2-3-12(16)14(11)13/h1-5,10,13-16H,6-9,11-12H2,(H,23,25);1,4-5,8,12-13H,2-3,6-7,9-11H2,(H,20,22);2-4,7,10H,5-6,8-9H2,1H3,(H,20,22);2-4,6,9-10H,5,7-8H2,1H3,(H,18,20)/t13-,14+,15-;;;/m1.../s1
InChIKeyGMEYGXLDGDJQKG-HHFOEBBZSA-N
XLogP13.82
TPSA182.27 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001373.24
LogP ≤ 513.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethyl]-4-chloro-1-(oxetan-3-yl)indole-3-carboxamide;4-chloro-N-(3,3-difluorobutyl)-1-(oxetan-3-yl)indole-3-carboxamide;4-chloro-N-(2-fluoropropyl)-1-(oxetan-3-yl)indole-3-carboxamide;4-chloro-N-(oxan-3-ylmethyl)-1-(oxetan-3-yl)indole-3-carboxamide with MolForge

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Related Compounds

tert-butyl 3-[4-chloro-3-[3-(4,4-difluorocyclohexyl)propanoyl]indol-1-yl]pyrrolidine-1-carboxylate;tert-butyl 3-hydroxypyrrolidine-1-carboxylate;1-(4-chloro-1H-indol-3-yl)-3-(4,4-difluorocyclohexyl)propan-1-one;1-(4-chloro-1-pyrrolidin-3-ylindol-3-yl)-3-(4,4-difluorocyclohexyl)propan-1-one
CID 157229381
4-chloro-N-(2-cyclopentyl-2-hydroxypropyl)-1-(oxolan-2-yl)indole-3-carboxamide;4-chloro-N-[[3-(1,1-difluoroethyl)-1-hydroxycyclohexyl]methyl]-1-(oxolan-3-yl)indole-3-carboxamide;1-[4-chloro-1-(oxolan-3-yl)indol-3-yl]-3-cyclohexylpropan-1-one;1-[4-chloro-1-(oxolan-2-yl)indol-3-yl]-3-(4-fluoro-1-hydroxy-4-methylcyclohexyl)propan-1-one;1-[4-chloro-1-(oxolan-2-yl)indol-3-yl]-3-(4-fluoro-4-methylcyclohexyl)propan-1-one
CID 157496769
4-chloro-1-(3,3-difluoropropyl)-N-[(4-fluoro-4-methylcyclohexyl)methyl]indole-3-carboxamide;4-chloro-N-[[(1R,3R)-1-hydroxy-3-methylcyclohexyl]methyl]-1-(2-methoxyethyl)indole-3-carboxamide;4-chloro-N-[[(1S,3S)-1-hydroxy-3-methylcyclohexyl]methyl]-1-(2-methoxyethyl)indole-3-carboxamide;1-[4-chloro-1-(3,3,3-trifluoropropyl)indol-3-yl]-3-(4-fluoro-1-hydroxy-4-methylcyclohexyl)propan-1-one;1-[4-chloro-1-(3,3,3-trifluoropropyl)indol-3-yl]-3-(4-fluoro-4-methylcyclohexyl)propan-1-one
CID 157803223
4-chloro-N-[(4-fluoro-4-methylcyclohexyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]indole-3-carboxamide;1-[4-chloro-1-[[(2S)-oxolan-2-yl]methyl]indol-3-yl]-3-[(1R)-3,3-difluoro-1-hydroxycyclohexyl]propan-1-one;1-[4-chloro-1-[[(2R)-oxolan-2-yl]methyl]indol-3-yl]-3-(3,3-difluoro-1-hydroxycyclohexyl)propan-1-one;1-[4-chloro-1-[[(2S)-oxolan-2-yl]methyl]indol-3-yl]-3-(4-fluoro-1-hydroxy-4-methylcyclohexyl)propan-1-one;1-[4-chloro-1-[[(2R)-oxolan-2-yl]methyl]indol-3-yl]-3-(4-fluoro-1-hydroxy-4-methylcyclohexyl)propan-1-one
CID 158234743
1-[1-[[(2S)-1-acetylazetidin-2-yl]methyl]-4-chloroindol-3-yl]-3-(4-fluoro-4-methylcyclohexyl)propan-1-one;4-chloro-1-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methyl]-N-[(4-fluoro-4-methylcyclohexyl)methyl]indole-3-carboxamide;4-chloro-N-[(3-fluoro-1-hydroxy-3-methylcyclohexyl)methyl]-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide;4-chloro-N-[(4-fluoro-4-methylcyclohexyl)methyl]-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide
CID 158290753
tert-butyl (2S)-2-[[4-chloro-3-[3-(4,4-difluorocyclohexyl)propanoyl]indol-1-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;1-(4-chloro-1H-indol-3-yl)-3-(4,4-difluorocyclohexyl)propan-1-one;1-[4-chloro-1-[[(2S)-pyrrolidin-2-yl]methyl]indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one
CID 158325679
4-chloro-N-[(4,4-difluoro-1-methoxycyclohexyl)methyl]-1-(2-methoxyethyl)indole-3-carboxamide;4-chloro-N-[(1,2-dihydroxycyclohexyl)methyl]-1-(2-methoxyethyl)indole-3-carboxamide;4-chloro-N-[[(1S)-3-fluoro-1-hydroxy-3-methylcyclohexyl]methyl]-1-(2-methoxyethyl)indole-3-carboxamide;4-chloro-N-[(1-hydroxycyclohexyl)methyl]-1-(2-methoxyethyl)indole-3-carboxamide;1-[4-chloro-1-(2-methoxyethyl)indol-3-yl]-4-(1-hydroxycyclopentyl)butan-1-one
CID 158519155
4-chloro-N-[2-cyclohexyl-2-(dimethylamino)ethyl]-1-(oxolan-3-yl)indole-3-carboxamide;4-chloro-N-[[3-(1,1-difluoroethyl)cyclohexyl]methyl]-1-(oxolan-3-yl)indole-3-carboxamide;1-[4-chloro-1-(oxetan-2-ylmethyl)indol-3-yl]-3-(4-fluoro-1-hydroxy-4-methylcyclohexyl)propan-1-one;1-[4-chloro-1-(oxolan-3-yl)indol-3-yl]-3-(4-fluoro-4-methylcyclohexyl)propan-1-one;1-[4-chloro-1-(oxolan-3-yl)indol-3-yl]-3-[(1S,3R)-1-hydroxy-3-methylcyclohexyl]propan-1-one
CID 158767782
4-chloro-N-[[3-(1,1-difluoroethyl)-1-hydroxycyclohexyl]methyl]-1-(oxolan-2-ylmethyl)indole-3-carboxamide;4-chloro-N-[(4-fluoro-4-methylcyclohexyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]indole-3-carboxamide;1-[4-chloro-1-(oxolan-2-ylmethyl)indol-3-yl]-3-(3,3-difluoro-1-hydroxycyclohexyl)propan-1-one;1-[4-chloro-1-(oxolan-2-ylmethyl)indol-3-yl]-3-(3,3-difluoro-1-hydroxy-5-methylcyclohexyl)propan-1-one;1-[4-chloro-1-(oxolan-2-ylmethyl)indol-3-yl]-3-(3-ethyl-1-hydroxycyclohexyl)propan-1-one
CID 158887317
4-chloro-1-[(1-cyclopropylpyrrolidin-2-yl)methyl]-N-[(4-fluoro-4-methylcyclohexyl)methyl]indole-3-carboxamide;4-chloro-N-[(4-fluoro-4-methylcyclohexyl)methyl]-1-(2-oxo-2-piperidin-1-ylethyl)indole-3-carboxamide;4-chloro-N-[(4-fluoro-4-methylcyclohexyl)methyl]-1-[(1-propan-2-ylpyrrolidin-2-yl)methyl]indole-3-carboxamide;3-(4-fluoro-4-methylcyclohexyl)-1-[1-(2-hydroxyethyl)-4-(trifluoromethyl)indol-3-yl]propan-1-one;3-(4-fluoro-4-methylcyclohexyl)-1-[1-(2-methoxyethyl)-4-(trifluoromethyl)indol-3-yl]propan-1-one
CID 159133304
4-chloro-N-(2-cyclopentyloxyethyl)-1-(oxetan-3-yl)indole-3-carboxamide;4-chloro-N-(2-cyclopentyl-2-phenylethyl)-1-(oxetan-3-yl)indole-3-carboxamide;4-chloro-N-(4,4-difluoropentyl)-1-(oxetan-3-yl)indole-3-carboxamide;4-chloro-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1-(oxetan-3-yl)indole-3-carboxamide
CID 159201862
4-chloro-1-[2-(difluoromethoxy)ethyl]-N-[(4-fluoro-4-methylcyclohexyl)methyl]indole-3-carboxamide;4-chloro-N-[(4-fluoro-4-methylcyclohexyl)methyl]-1-(oxetan-3-yl)indole-3-carboxamide;4-chloro-N-[[(1R,3R)-1-hydroxy-3-methylcyclohexyl]methyl]-1-(oxetan-3-yl)indole-3-carboxamide;1-[4-chloro-1-(oxetan-2-ylmethyl)indol-3-yl]-3-(4-fluoro-4-methylcyclohexyl)propan-1-one;1-[4-chloro-1-(oxolan-2-yl)indol-3-yl]-3-(4,4-difluoro-1-hydroxy-3-methylcyclohexyl)propan-1-one
CID 160475428

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethyl]-4-chloro-1-(oxetan-3-yl)indole-3-carboxamide;4-chloro-N-(3,3-difluorobutyl)-1-(oxetan-3-yl)indole-3-carboxamide;4-chloro-N-(2-fluoropropyl)-1-(oxetan-3-yl)indole-3-carboxamide;4-chloro-N-(oxan-3-ylmethyl)-1-(oxetan-3-yl)indole-3-carboxamide?
The IUPAC name of N-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethyl]-4-chloro-1-(oxetan-3-yl)indole-3-carboxamide;4-chloro-N-(3,3-difluorobutyl)-1-(oxetan-3-yl)indole-3-carboxamide;4-chloro-N-(2-fluoropropyl)-1-(oxetan-3-yl)indole-3-carboxamide;4-chloro-N-(oxan-3-ylmethyl)-1-(oxetan-3-yl)indole-3-carboxamide (CID 158298456) is N-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethyl]-4-chloro-1-(oxetan-3-yl)indole-3-carboxamide;4-chloro-N-(3,3-difluorobutyl)-1-(oxetan-3-yl)indole-3-carboxamide;4-chloro-N-(2-fluoropropyl)-1-(oxetan-3-yl)indole-3-carboxamide;4-chloro-N-(oxan-3-ylmethyl)-1-(oxetan-3-yl)indole-3-carboxamide.
What is the SMILES notation for N-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethyl]-4-chloro-1-(oxetan-3-yl)indole-3-carboxamide;4-chloro-N-(3,3-difluorobutyl)-1-(oxetan-3-yl)indole-3-carboxamide;4-chloro-N-(2-fluoropropyl)-1-(oxetan-3-yl)indole-3-carboxamide;4-chloro-N-(oxan-3-ylmethyl)-1-(oxetan-3-yl)indole-3-carboxamide?
The canonical SMILES for N-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethyl]-4-chloro-1-(oxetan-3-yl)indole-3-carboxamide;4-chloro-N-(3,3-difluorobutyl)-1-(oxetan-3-yl)indole-3-carboxamide;4-chloro-N-(2-fluoropropyl)-1-(oxetan-3-yl)indole-3-carboxamide;4-chloro-N-(oxan-3-ylmethyl)-1-(oxetan-3-yl)indole-3-carboxamide is CC(F)(F)CCNC(=O)c1cn(C2COC2)c2cccc(Cl)c12.CC(F)CNC(=O)c1cn(C2COC2)c2cccc(Cl)c12.O=C(NCC1CCCOC1)c1cn(C2COC2)c2cccc(Cl)c12.O=C(NCC[C@@H]1C[C@@H]2C=C[C@H]1C2)c1cn(C2COC2)c2cccc(Cl)c12.
What is the InChIKey of N-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethyl]-4-chloro-1-(oxetan-3-yl)indole-3-carboxamide;4-chloro-N-(3,3-difluorobutyl)-1-(oxetan-3-yl)indole-3-carboxamide;4-chloro-N-(2-fluoropropyl)-1-(oxetan-3-yl)indole-3-carboxamide;4-chloro-N-(oxan-3-ylmethyl)-1-(oxetan-3-yl)indole-3-carboxamide?
The InChIKey is GMEYGXLDGDJQKG-HHFOEBBZSA-N. The full InChI is InChI=1S/C21H23ClN2O2.C18H21ClN2O3.C16H17ClF2N2O2.C15H16ClFN2O2/c22-18-2-1-3-19-20(18)17(10-24(19)16-11-26-12-16)21(25)23-7-6-15-9-13-4-5-14(15)8-13;19-15-4-1-5-16-17(15)14(8-21(16)13-10-24-11-13)18(22)20-7-12-3-2-6-23-9-12;1-16(18,19)5-6-20-15(22)11-7-21(10-8-23-9-10)13-4-2-3-12(17)14(11)13;1-9(17)5-18-15(20)11-6-19(10-7-21-8-10)13-4-2-3-12(16)14(11)13/h1-5,10,13-16H,6-9,11-12H2,(H,23,25);1,4-5,8,12-13H,2-3,6-7,9-11H2,(H,20,22);2-4,7,10H,5-6,8-9H2,1H3,(H,20,22);2-4,6,9-10H,5,7-8H2,1H3,(H,18,20)/t13-,14+,15-;;;/m1.../s1.
What are the key properties of N-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethyl]-4-chloro-1-(oxetan-3-yl)indole-3-carboxamide;4-chloro-N-(3,3-difluorobutyl)-1-(oxetan-3-yl)indole-3-carboxamide;4-chloro-N-(2-fluoropropyl)-1-(oxetan-3-yl)indole-3-carboxamide;4-chloro-N-(oxan-3-ylmethyl)-1-(oxetan-3-yl)indole-3-carboxamide?
N-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethyl]-4-chloro-1-(oxetan-3-yl)indole-3-carboxamide;4-chloro-N-(3,3-difluorobutyl)-1-(oxetan-3-yl)indole-3-carboxamide;4-chloro-N-(2-fluoropropyl)-1-(oxetan-3-yl)indole-3-carboxamide;4-chloro-N-(oxan-3-ylmethyl)-1-(oxetan-3-yl)indole-3-carboxamide has a molecular weight of 1373.24 g/mol, XLogP of 13.82, 18 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethyl]-4-chloro-1-(oxetan-3-yl)indole-3-carboxamide;4-chloro-N-(3,3-difluorobutyl)-1-(oxetan-3-yl)indole-3-carboxamide;4-chloro-N-(2-fluoropropyl)-1-(oxetan-3-yl)indole-3-carboxamide;4-chloro-N-(oxan-3-ylmethyl)-1-(oxetan-3-yl)indole-3-carboxamide is sourced from PubChem (CID 158298456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).