bis(N-[(4-aminocyclohexyl)methyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide);6-(4-fluorophenyl)-1H-indole-2-carboxylic acid;6-(4-fluorophenyl)-N-[(4-methylcyclohex-3-en-1-yl)methyl]-1H-indole-2-carboxamide;methanol;(4-methylcyclohex-3-en-1-yl)methanamine;hydrochloride

C92H105ClF4N10O7 — CID 159428754

IUPACbis(N-[(4-aminocyclohexyl)methyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide);6-(4-fluorophenyl)-1H-indole-2-carboxylic acid;6-(4-fluorophenyl)-N-[(4-methylcyclohex-3-en-1-yl)methyl]-1H-indole-2-carboxamide;methanol;(4-methylcyclohex-3-en-1-yl)methanamine;hydrochloride
SMILESCC1=CCC(CN)CC1.CC1=CCC(CNC(=O)c2cc3ccc(-c4ccc(F)cc4)cc3[nH]2)CC1.CO.CO.Cl.NC1CCC(CNC(=O)c2cc3ccc(-c4ccc(F)cc4)cc3[nH]2)CC1.NC1CCC(CNC(=O)c2cc3ccc(-c4ccc(F)cc4)cc3[nH]2)CC1.O=C(O)c1cc2ccc(-c3ccc(F)cc3)cc2[nH]1
InChIInChI=1S/C23H23FN2O.2C22H24FN3O.C15H10FNO2.C8H15N.2CH4O.ClH/c1-15-2-4-16(5-3-15)14-25-23(27)22-13-19-7-6-18(12-21(19)26-22)17-8-10-20(24)11-9-17;2*23-18-7-5-15(6-8-18)16-3-4-17-12-21(26-20(17)11-16)22(27)25-13-14-1-9-19(24)10-2-14;16-12-5-3-9(4-6-12)10-1-2-11-8-14(15(18)19)17-13(11)7-10;1-7-2-4-8(6-9)5-3-7;2*1-2;/h2,6-13,16,26H,3-5,14H2,1H3,(H,25,27);2*3-8,11-12,14,19,26H,1-2,9-10,13,24H2,(H,25,27);1-8,17H,(H,18,19);2,8H,3-6,9H2,1H3;2*2H,1H3;1H
InChIKeyXCFOHCHLNTVBAK-UHFFFAOYSA-N
MW1574.36 g/mol
LogP18.90
Rot. Bonds15

About bis(N-[(4-aminocyclohexyl)methyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide);6-(4-fluorophenyl)-1H-indole-2-carboxylic acid;6-(4-fluorophenyl)-N-[(4-methylcyclohex-3-en-1-yl)methyl]-1H-indole-2-carboxamide;methanol;(4-methylcyclohex-3-en-1-yl)methanamine;hydrochloride

bis(N-[(4-aminocyclohexyl)methyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide);6-(4-fluorophenyl)-1H-indole-2-carboxylic acid;6-(4-fluorophenyl)-N-[(4-methylcyclohex-3-en-1-yl)methyl]-1H-indole-2-carboxamide;methanol;(4-methylcyclohex-3-en-1-yl)methanamine;hydrochloride (PubChem CID 159428754) has the molecular formula C92H105ClF4N10O7 and a molecular weight of 1574.36 g/mol. Its IUPAC name is bis(N-[(4-aminocyclohexyl)methyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide);6-(4-fluorophenyl)-1H-indole-2-carboxylic acid;6-(4-fluorophenyl)-N-[(4-methylcyclohex-3-en-1-yl)methyl]-1H-indole-2-carboxamide;methanol;(4-methylcyclohex-3-en-1-yl)methanamine;hydrochloride.

Molecular Properties

Compound Namebis(N-[(4-aminocyclohexyl)methyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide);6-(4-fluorophenyl)-1H-indole-2-carboxylic acid;6-(4-fluorophenyl)-N-[(4-methylcyclohex-3-en-1-yl)methyl]-1H-indole-2-carboxamide;methanol;(4-methylcyclohex-3-en-1-yl)methanamine;hydrochloride
PubChem CID159428754
Molecular FormulaC92H105ClF4N10O7
Molecular Weight1574.36 g/mol
Exact Mass1572.78
IUPAC Namebis(N-[(4-aminocyclohexyl)methyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide);6-(4-fluorophenyl)-1H-indole-2-carboxylic acid;6-(4-fluorophenyl)-N-[(4-methylcyclohex-3-en-1-yl)methyl]-1H-indole-2-carboxamide;methanol;(4-methylcyclohex-3-en-1-yl)methanamine;hydrochloride
SMILESCC1=CCC(CN)CC1.CC1=CCC(CNC(=O)c2cc3ccc(-c4ccc(F)cc4)cc3[nH]2)CC1.CO.CO.Cl.NC1CCC(CNC(=O)c2cc3ccc(-c4ccc(F)cc4)cc3[nH]2)CC1.NC1CCC(CNC(=O)c2cc3ccc(-c4ccc(F)cc4)cc3[nH]2)CC1.O=C(O)c1cc2ccc(-c3ccc(F)cc3)cc2[nH]1
InChIInChI=1S/C23H23FN2O.2C22H24FN3O.C15H10FNO2.C8H15N.2CH4O.ClH/c1-15-2-4-16(5-3-15)14-25-23(27)22-13-19-7-6-18(12-21(19)26-22)17-8-10-20(24)11-9-17;2*23-18-7-5-15(6-8-18)16-3-4-17-12-21(26-20(17)11-16)22(27)25-13-14-1-9-19(24)10-2-14;16-12-5-3-9(4-6-12)10-1-2-11-8-14(15(18)19)17-13(11)7-10;1-7-2-4-8(6-9)5-3-7;2*1-2;/h2,6-13,16,26H,3-5,14H2,1H3,(H,25,27);2*3-8,11-12,14,19,26H,1-2,9-10,13,24H2,(H,25,27);1-8,17H,(H,18,19);2,8H,3-6,9H2,1H3;2*2H,1H3;1H
InChIKeyXCFOHCHLNTVBAK-UHFFFAOYSA-N
XLogP18.90
TPSA306.28 Ų
H-Bond Donors13
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001574.36
LogP ≤ 518.90
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze bis(N-[(4-aminocyclohexyl)methyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide);6-(4-fluorophenyl)-1H-indole-2-carboxylic acid;6-(4-fluorophenyl)-N-[(4-methylcyclohex-3-en-1-yl)methyl]-1H-indole-2-carboxamide;methanol;(4-methylcyclohex-3-en-1-yl)methanamine;hydrochloride with MolForge

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Related Compounds

4-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[2-(4-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxo-propoxy]-2,2-bis[[3-[[1-carboxy-2-[2-(4-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxo-propoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-2-yl]benzoic acid
CID 155523042
3-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[2-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxo-propoxy]-2,2-bis[[3-[[1-carboxy-2-[2-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxo-propoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-2-yl]benzoic acid
CID 155542128
5-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[2-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-[2-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-2-yl]benzene-1,3-dicarboxylic acid
CID 155549342
4-[3-[2-[3-[3-[3-[[2-[2,7-bis(4-carboxyphenyl)-1H-indol-3-yl]-1-carboxy-ethyl]amino]-3-oxo-propoxy]-2,2-bis[[3-[[2-[2,7-bis(4-carboxyphenyl)-1H-indol-3-yl]-1-carboxy-ethyl]amino]-3-oxo-propoxy]methyl]propoxy]propanoylamino]-2-carboxy-ethyl]-2-(4-carboxyphenyl)-1H-indol-7-yl]benzoic acid
CID 166606604
5-[3-[2-[[4-amino-7-[[1-carboxy-2-[2-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[2-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropyl]-7-oxoheptanoyl]amino]-2-carboxyethyl]-1H-indol-2-yl]benzene-1,3-dicarboxylic acid
CID 168277152
5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid
CID 72948261
(3S)-1-[(trans-4-{(1S)-1-[(tert-Butoxycarbonyl)amino]-2-fluoroethyl}cyclohexyl)carbonyl]-3-cyclohexyl-N-{4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfamoyl]phenyl}-L-prolinamide
CID 72950902
5-[(2S,3S)-1-{trans-4-[1-(tert-Butoxycarbonyl)amino-2-fluoroethyl]cyclohexanecarbonyl}-3-cyclohexylpyrrolidine-2-carboxamide]-1-methyl-1H-indole-2-carboxylic acid
CID 118100838
5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-(4-fluorophenyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid
CID 118100846
5-[(2S,3S)-1-{trans-4-[1-(tert-Butoxycarbonyl)amino-2-fluoroethyl]cyclohexanecarbonyl}-3-cyclohexylpyrrolidine-2-carboxamide]-3-methyl-1H-indole-2-carboxylic acid
CID 118100851
Cyclopentylmethyl 5-{[(3S)-1-[(trans-4-{(1S)-1-[(tert-butoxycarbonyl)amino]-2-fluoroethyl}cyclohexyl)carbonyl]-3-(trans-4-methoxycyclohexyl)-L-prolyl]amino}-1-benzofuran-2-carboxylate
CID 118100889
5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-3-methyl-1H-indole-2-carboxylic acid
CID 118100942

Frequently Asked Questions

What is the IUPAC name of bis(N-[(4-aminocyclohexyl)methyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide);6-(4-fluorophenyl)-1H-indole-2-carboxylic acid;6-(4-fluorophenyl)-N-[(4-methylcyclohex-3-en-1-yl)methyl]-1H-indole-2-carboxamide;methanol;(4-methylcyclohex-3-en-1-yl)methanamine;hydrochloride?
The IUPAC name of bis(N-[(4-aminocyclohexyl)methyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide);6-(4-fluorophenyl)-1H-indole-2-carboxylic acid;6-(4-fluorophenyl)-N-[(4-methylcyclohex-3-en-1-yl)methyl]-1H-indole-2-carboxamide;methanol;(4-methylcyclohex-3-en-1-yl)methanamine;hydrochloride (CID 159428754) is bis(N-[(4-aminocyclohexyl)methyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide);6-(4-fluorophenyl)-1H-indole-2-carboxylic acid;6-(4-fluorophenyl)-N-[(4-methylcyclohex-3-en-1-yl)methyl]-1H-indole-2-carboxamide;methanol;(4-methylcyclohex-3-en-1-yl)methanamine;hydrochloride.
What is the SMILES notation for bis(N-[(4-aminocyclohexyl)methyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide);6-(4-fluorophenyl)-1H-indole-2-carboxylic acid;6-(4-fluorophenyl)-N-[(4-methylcyclohex-3-en-1-yl)methyl]-1H-indole-2-carboxamide;methanol;(4-methylcyclohex-3-en-1-yl)methanamine;hydrochloride?
The canonical SMILES for bis(N-[(4-aminocyclohexyl)methyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide);6-(4-fluorophenyl)-1H-indole-2-carboxylic acid;6-(4-fluorophenyl)-N-[(4-methylcyclohex-3-en-1-yl)methyl]-1H-indole-2-carboxamide;methanol;(4-methylcyclohex-3-en-1-yl)methanamine;hydrochloride is CC1=CCC(CN)CC1.CC1=CCC(CNC(=O)c2cc3ccc(-c4ccc(F)cc4)cc3[nH]2)CC1.CO.CO.Cl.NC1CCC(CNC(=O)c2cc3ccc(-c4ccc(F)cc4)cc3[nH]2)CC1.NC1CCC(CNC(=O)c2cc3ccc(-c4ccc(F)cc4)cc3[nH]2)CC1.O=C(O)c1cc2ccc(-c3ccc(F)cc3)cc2[nH]1.
What is the InChIKey of bis(N-[(4-aminocyclohexyl)methyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide);6-(4-fluorophenyl)-1H-indole-2-carboxylic acid;6-(4-fluorophenyl)-N-[(4-methylcyclohex-3-en-1-yl)methyl]-1H-indole-2-carboxamide;methanol;(4-methylcyclohex-3-en-1-yl)methanamine;hydrochloride?
The InChIKey is XCFOHCHLNTVBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O.2C22H24FN3O.C15H10FNO2.C8H15N.2CH4O.ClH/c1-15-2-4-16(5-3-15)14-25-23(27)22-13-19-7-6-18(12-21(19)26-22)17-8-10-20(24)11-9-17;2*23-18-7-5-15(6-8-18)16-3-4-17-12-21(26-20(17)11-16)22(27)25-13-14-1-9-19(24)10-2-14;16-12-5-3-9(4-6-12)10-1-2-11-8-14(15(18)19)17-13(11)7-10;1-7-2-4-8(6-9)5-3-7;2*1-2;/h2,6-13,16,26H,3-5,14H2,1H3,(H,25,27);2*3-8,11-12,14,19,26H,1-2,9-10,13,24H2,(H,25,27);1-8,17H,(H,18,19);2,8H,3-6,9H2,1H3;2*2H,1H3;1H.
What are the key properties of bis(N-[(4-aminocyclohexyl)methyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide);6-(4-fluorophenyl)-1H-indole-2-carboxylic acid;6-(4-fluorophenyl)-N-[(4-methylcyclohex-3-en-1-yl)methyl]-1H-indole-2-carboxamide;methanol;(4-methylcyclohex-3-en-1-yl)methanamine;hydrochloride?
bis(N-[(4-aminocyclohexyl)methyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide);6-(4-fluorophenyl)-1H-indole-2-carboxylic acid;6-(4-fluorophenyl)-N-[(4-methylcyclohex-3-en-1-yl)methyl]-1H-indole-2-carboxamide;methanol;(4-methylcyclohex-3-en-1-yl)methanamine;hydrochloride has a molecular weight of 1574.36 g/mol, XLogP of 18.90, 15 rotatable bonds, 13 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-[(4-aminocyclohexyl)methyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide);6-(4-fluorophenyl)-1H-indole-2-carboxylic acid;6-(4-fluorophenyl)-N-[(4-methylcyclohex-3-en-1-yl)methyl]-1H-indole-2-carboxamide;methanol;(4-methylcyclohex-3-en-1-yl)methanamine;hydrochloride is sourced from PubChem (CID 159428754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).