1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;4-chloro-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-1-[2-(dimethylamino)-2-oxoethyl]indole-3-carboxamide;2-chloro-N,N-dimethylacetamide;4-chloro-1-[2-(dimethylamino)-2-oxoethyl]indole-3-carboxylic acid;4-chloro-1H-indole-3-carboxylic acid

C53H64Cl4F4N8O10 — CID 159988819

IUPAC1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;4-chloro-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-1-[2-(dimethylamino)-2-oxoethyl]indole-3-carboxamide;2-chloro-N,N-dimethylacetamide;4-chloro-1-[2-(dimethylamino)-2-oxoethyl]indole-3-carboxylic acid;4-chloro-1H-indole-3-carboxylic acid
SMILESCN(C)C(=O)CCl.CN(C)C(=O)Cn1cc(C(=O)NCC2(O)CCC(F)(F)CC2)c2c(Cl)cccc21.CN(C)C(=O)Cn1cc(C(=O)O)c2c(Cl)cccc21.NCC1(O)CCC(F)(F)CC1.O=C(O)c1c[nH]c2cccc(Cl)c12
InChIInChI=1S/C20H24ClF2N3O3.C13H13ClN2O3.C9H6ClNO2.C7H13F2NO.C4H8ClNO/c1-25(2)16(27)11-26-10-13(17-14(21)4-3-5-15(17)26)18(28)24-12-19(29)6-8-20(22,23)9-7-19;1-15(2)11(17)7-16-6-8(13(18)19)12-9(14)4-3-5-10(12)16;10-6-2-1-3-7-8(6)5(4-11-7)9(12)13;8-7(9)3-1-6(11,5-10)2-4-7;1-6(2)4(7)3-5/h3-5,10,29H,6-9,11-12H2,1-2H3,(H,24,28);3-6H,7H2,1-2H3,(H,18,19);1-4,11H,(H,12,13);11H,1-5,10H2;3H2,1-2H3
InChIKeyOGRHAFSRWRHTHX-UHFFFAOYSA-N
MW1190.94 g/mol
LogP8.85
Rot. Bonds11

About 1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;4-chloro-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-1-[2-(dimethylamino)-2-oxoethyl]indole-3-carboxamide;2-chloro-N,N-dimethylacetamide;4-chloro-1-[2-(dimethylamino)-2-oxoethyl]indole-3-carboxylic acid;4-chloro-1H-indole-3-carboxylic acid

1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;4-chloro-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-1-[2-(dimethylamino)-2-oxoethyl]indole-3-carboxamide;2-chloro-N,N-dimethylacetamide;4-chloro-1-[2-(dimethylamino)-2-oxoethyl]indole-3-carboxylic acid;4-chloro-1H-indole-3-carboxylic acid (PubChem CID 159988819) has the molecular formula C53H64Cl4F4N8O10 and a molecular weight of 1190.94 g/mol. Its IUPAC name is 1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;4-chloro-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-1-[2-(dimethylamino)-2-oxoethyl]indole-3-carboxamide;2-chloro-N,N-dimethylacetamide;4-chloro-1-[2-(dimethylamino)-2-oxoethyl]indole-3-carboxylic acid;4-chloro-1H-indole-3-carboxylic acid.

Molecular Properties

Compound Name1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;4-chloro-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-1-[2-(dimethylamino)-2-oxoethyl]indole-3-carboxamide;2-chloro-N,N-dimethylacetamide;4-chloro-1-[2-(dimethylamino)-2-oxoethyl]indole-3-carboxylic acid;4-chloro-1H-indole-3-carboxylic acid
PubChem CID159988819
Molecular FormulaC53H64Cl4F4N8O10
Molecular Weight1190.94 g/mol
Exact Mass1188.34
IUPAC Name1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;4-chloro-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-1-[2-(dimethylamino)-2-oxoethyl]indole-3-carboxamide;2-chloro-N,N-dimethylacetamide;4-chloro-1-[2-(dimethylamino)-2-oxoethyl]indole-3-carboxylic acid;4-chloro-1H-indole-3-carboxylic acid
SMILESCN(C)C(=O)CCl.CN(C)C(=O)Cn1cc(C(=O)NCC2(O)CCC(F)(F)CC2)c2c(Cl)cccc21.CN(C)C(=O)Cn1cc(C(=O)O)c2c(Cl)cccc21.NCC1(O)CCC(F)(F)CC1.O=C(O)c1c[nH]c2cccc(Cl)c12
InChIInChI=1S/C20H24ClF2N3O3.C13H13ClN2O3.C9H6ClNO2.C7H13F2NO.C4H8ClNO/c1-25(2)16(27)11-26-10-13(17-14(21)4-3-5-15(17)26)18(28)24-12-19(29)6-8-20(22,23)9-7-19;1-15(2)11(17)7-16-6-8(13(18)19)12-9(14)4-3-5-10(12)16;10-6-2-1-3-7-8(6)5(4-11-7)9(12)13;8-7(9)3-1-6(11,5-10)2-4-7;1-6(2)4(7)3-5/h3-5,10,29H,6-9,11-12H2,1-2H3,(H,24,28);3-6H,7H2,1-2H3,(H,18,19);1-4,11H,(H,12,13);11H,1-5,10H2;3H2,1-2H3
InChIKeyOGRHAFSRWRHTHX-UHFFFAOYSA-N
XLogP8.85
TPSA256.76 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms79
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001190.94
LogP ≤ 58.85
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;4-chloro-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-1-[2-(dimethylamino)-2-oxoethyl]indole-3-carboxamide;2-chloro-N,N-dimethylacetamide;4-chloro-1-[2-(dimethylamino)-2-oxoethyl]indole-3-carboxylic acid;4-chloro-1H-indole-3-carboxylic acid with MolForge

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Related Compounds

6-chloro-1-[2-(methylamino)-2-oxoethyl]indole-3-carboxylic acid;2-[6-chloro-3-(2,2,2-trifluoroacetyl)indol-1-yl]-N-methylacetamide
CID 69132887
1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;1-(4-chloro-1H-indol-3-yl)-2,2,2-trifluoroethanone;4-chloro-1-(2,2,2-trifluoroethyl)indole-3-carboxylic acid;1-[4-chloro-1-(2,2,2-trifluoroethyl)indol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;1-[4-chloro-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroethyl methanesulfonate;hydrochloride
CID 157162278
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
1-[1-(azetidin-3-yl)-4-chloroindol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;tert-butyl 3-[4-chloro-3-[3-(4,4-difluorocyclohexyl)propanoyl]indol-1-yl]azetidine-1-carboxylate;tert-butyl 3-[4-chloro-3-(2,2,2-trifluoroacetyl)indol-1-yl]azetidine-1-carboxylate;tert-butyl 3-iodoazetidine-1-carboxylate;4-chloro-1H-indole;1-(4-chloro-1H-indol-3-yl)-2,2,2-trifluoroethanone;4-chloro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]indole-3-carboxylic acid;(4,4-difluorocyclohexyl)methanamine
CID 157241145
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
1-[4-Chloro-1-(2-hydroxyethyl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;1-[4-chloro-1-(2-methoxyethyl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;(4,4-difluorocyclohexyl)methanamine;1-(2-methoxyethyl)-4-(trifluoromethyl)indole;1-(2-methoxyethyl)-4-(trifluoromethyl)indole-3-carboxylic acid;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;2,2,2-trifluoro-1-[1-(2-methoxyethyl)-4-(trifluoromethyl)indol-3-yl]ethanone
CID 158872710
1-(Aminomethyl)-4,4-difluorocyclohexan-1-ol;1-[1-(azetidin-3-yl)-4-chloroindol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;tert-butyl 3-[4-chloro-3-[3-(4,4-difluoro-1-hydroxycyclohexyl)propanoyl]indol-1-yl]azetidine-1-carboxylate;1-[4-chloro-1-(1-methylazetidin-3-yl)indol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;4-chloro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]indole-3-carboxylic acid;hydrochloride
CID 159203299
1-(aminomethyl)-3,3-difluorocyclohexan-1-ol;1-bromo-2-methoxyethane;4-chloro-1H-indole;1-(4-chloro-1H-indol-3-yl)-2,2,2-trifluoroethanone;4-chloro-1-(2-methoxyethyl)indole-3-carboxylic acid;1-[4-chloro-1-(2-methoxyethyl)indol-3-yl]-3-(3,3-difluoro-1-hydroxycyclohexyl)propan-1-one;1-[4-chloro-1-(2-methoxyethyl)indol-3-yl]-2,2,2-trifluoroethanone
CID 159621565
2-(3-acetyl-5-aminoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;2-[3-acetyl-5-[2-(3-aminophenyl)-2-oxoethyl]indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;2-[3-acetyl-5-[2-(3-methylphenyl)-2-oxoethyl]indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;3-methylbenzoic acid;2,2,2-trifluoroacetic acid
CID 160085953
4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-[2-(dimethylamino)-2-oxoethyl]indole-3-carboxamide;2-chloro-N,N-dimethylacetamide;1-(4-chloro-1H-indol-3-yl)-3-(4,4-difluorocyclohexyl)propan-1-one
CID 160189416
1-(4-chloro-1H-indol-3-yl)-2,2,2-trifluoroethanone;4-chloro-1-(3,3,3-trifluoropropyl)indole-3-carboxylic acid;1-[4-chloro-1-(3,3,3-trifluoropropyl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;1-[4-chloro-1-(3,3,3-trifluoropropyl)indol-3-yl]-2,2,2-trifluoroethanone;(4,4-difluorocyclohexyl)methanamine;1,1,1-trifluorobutane;hydrochloride
CID 160299581
(dichloro-lambda3-chloranyl)-(1H-indol-3-yl)methanone;bis(1H-indole);1H-indole-3-carbonyl chloride;1H-indole-3-carboxamide;1H-indole-3-carboxylic acid;methane;N-methyl-1H-indole-3-carboxamide;2,2,2-trifluoro-1-(1H-indol-3-yl)ethanone
CID 160480773

Frequently Asked Questions

What is the IUPAC name of 1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;4-chloro-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-1-[2-(dimethylamino)-2-oxoethyl]indole-3-carboxamide;2-chloro-N,N-dimethylacetamide;4-chloro-1-[2-(dimethylamino)-2-oxoethyl]indole-3-carboxylic acid;4-chloro-1H-indole-3-carboxylic acid?
The IUPAC name of 1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;4-chloro-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-1-[2-(dimethylamino)-2-oxoethyl]indole-3-carboxamide;2-chloro-N,N-dimethylacetamide;4-chloro-1-[2-(dimethylamino)-2-oxoethyl]indole-3-carboxylic acid;4-chloro-1H-indole-3-carboxylic acid (CID 159988819) is 1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;4-chloro-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-1-[2-(dimethylamino)-2-oxoethyl]indole-3-carboxamide;2-chloro-N,N-dimethylacetamide;4-chloro-1-[2-(dimethylamino)-2-oxoethyl]indole-3-carboxylic acid;4-chloro-1H-indole-3-carboxylic acid.
What is the SMILES notation for 1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;4-chloro-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-1-[2-(dimethylamino)-2-oxoethyl]indole-3-carboxamide;2-chloro-N,N-dimethylacetamide;4-chloro-1-[2-(dimethylamino)-2-oxoethyl]indole-3-carboxylic acid;4-chloro-1H-indole-3-carboxylic acid?
The canonical SMILES for 1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;4-chloro-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-1-[2-(dimethylamino)-2-oxoethyl]indole-3-carboxamide;2-chloro-N,N-dimethylacetamide;4-chloro-1-[2-(dimethylamino)-2-oxoethyl]indole-3-carboxylic acid;4-chloro-1H-indole-3-carboxylic acid is CN(C)C(=O)CCl.CN(C)C(=O)Cn1cc(C(=O)NCC2(O)CCC(F)(F)CC2)c2c(Cl)cccc21.CN(C)C(=O)Cn1cc(C(=O)O)c2c(Cl)cccc21.NCC1(O)CCC(F)(F)CC1.O=C(O)c1c[nH]c2cccc(Cl)c12.
What is the InChIKey of 1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;4-chloro-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-1-[2-(dimethylamino)-2-oxoethyl]indole-3-carboxamide;2-chloro-N,N-dimethylacetamide;4-chloro-1-[2-(dimethylamino)-2-oxoethyl]indole-3-carboxylic acid;4-chloro-1H-indole-3-carboxylic acid?
The InChIKey is OGRHAFSRWRHTHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClF2N3O3.C13H13ClN2O3.C9H6ClNO2.C7H13F2NO.C4H8ClNO/c1-25(2)16(27)11-26-10-13(17-14(21)4-3-5-15(17)26)18(28)24-12-19(29)6-8-20(22,23)9-7-19;1-15(2)11(17)7-16-6-8(13(18)19)12-9(14)4-3-5-10(12)16;10-6-2-1-3-7-8(6)5(4-11-7)9(12)13;8-7(9)3-1-6(11,5-10)2-4-7;1-6(2)4(7)3-5/h3-5,10,29H,6-9,11-12H2,1-2H3,(H,24,28);3-6H,7H2,1-2H3,(H,18,19);1-4,11H,(H,12,13);11H,1-5,10H2;3H2,1-2H3.
What are the key properties of 1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;4-chloro-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-1-[2-(dimethylamino)-2-oxoethyl]indole-3-carboxamide;2-chloro-N,N-dimethylacetamide;4-chloro-1-[2-(dimethylamino)-2-oxoethyl]indole-3-carboxylic acid;4-chloro-1H-indole-3-carboxylic acid?
1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;4-chloro-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-1-[2-(dimethylamino)-2-oxoethyl]indole-3-carboxamide;2-chloro-N,N-dimethylacetamide;4-chloro-1-[2-(dimethylamino)-2-oxoethyl]indole-3-carboxylic acid;4-chloro-1H-indole-3-carboxylic acid has a molecular weight of 1190.94 g/mol, XLogP of 8.85, 11 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;4-chloro-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-1-[2-(dimethylamino)-2-oxoethyl]indole-3-carboxamide;2-chloro-N,N-dimethylacetamide;4-chloro-1-[2-(dimethylamino)-2-oxoethyl]indole-3-carboxylic acid;4-chloro-1H-indole-3-carboxylic acid is sourced from PubChem (CID 159988819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).