bis(N-[(3-aminocyclohexyl)methyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide);tert-butyl N-[3-(aminomethyl)cyclohexen-1-yl]carbamate;tert-butyl N-[3-[[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]methyl]cyclohexen-1-yl]carbamate;6-(4-fluorophenyl)-1H-indole-2-carboxylic acid;methanol;hydrochloride

C100H119ClF4N12O11 — CID 159219337

IUPACbis(N-[(3-aminocyclohexyl)methyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide);tert-butyl N-[3-(aminomethyl)cyclohexen-1-yl]carbamate;tert-butyl N-[3-[[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]methyl]cyclohexen-1-yl]carbamate;6-(4-fluorophenyl)-1H-indole-2-carboxylic acid;methanol;hydrochloride
SMILESCC(C)(C)OC(=O)NC1=CC(CN)CCC1.CC(C)(C)OC(=O)NC1=CC(CNC(=O)c2cc3ccc(-c4ccc(F)cc4)cc3[nH]2)CCC1.CO.CO.Cl.NC1CCCC(CNC(=O)c2cc3ccc(-c4ccc(F)cc4)cc3[nH]2)C1.NC1CCCC(CNC(=O)c2cc3ccc(-c4ccc(F)cc4)cc3[nH]2)C1.O=C(O)c1cc2ccc(-c3ccc(F)cc3)cc2[nH]1
InChIInChI=1S/C27H30FN3O3.2C22H24FN3O.C15H10FNO2.C12H22N2O2.2CH4O.ClH/c1-27(2,3)34-26(33)30-22-6-4-5-17(13-22)16-29-25(32)24-15-20-8-7-19(14-23(20)31-24)18-9-11-21(28)12-10-18;2*23-18-8-6-15(7-9-18)16-4-5-17-12-21(26-20(17)11-16)22(27)25-13-14-2-1-3-19(24)10-14;16-12-5-3-9(4-6-12)10-1-2-11-8-14(15(18)19)17-13(11)7-10;1-12(2,3)16-11(15)14-10-6-4-5-9(7-10)8-13;2*1-2;/h7-15,17,31H,4-6,16H2,1-3H3,(H,29,32)(H,30,33);2*4-9,11-12,14,19,26H,1-3,10,13,24H2,(H,25,27);1-8,17H,(H,18,19);7,9H,4-6,8,13H2,1-3H3,(H,14,15);2*2H,1H3;1H
InChIKeySFMPDSZVXFJUPJ-UHFFFAOYSA-N
MW1776.57 g/mol
LogP19.82
Rot. Bonds17

About bis(N-[(3-aminocyclohexyl)methyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide);tert-butyl N-[3-(aminomethyl)cyclohexen-1-yl]carbamate;tert-butyl N-[3-[[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]methyl]cyclohexen-1-yl]carbamate;6-(4-fluorophenyl)-1H-indole-2-carboxylic acid;methanol;hydrochloride

bis(N-[(3-aminocyclohexyl)methyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide);tert-butyl N-[3-(aminomethyl)cyclohexen-1-yl]carbamate;tert-butyl N-[3-[[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]methyl]cyclohexen-1-yl]carbamate;6-(4-fluorophenyl)-1H-indole-2-carboxylic acid;methanol;hydrochloride (PubChem CID 159219337) has the molecular formula C100H119ClF4N12O11 and a molecular weight of 1776.57 g/mol. Its IUPAC name is bis(N-[(3-aminocyclohexyl)methyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide);tert-butyl N-[3-(aminomethyl)cyclohexen-1-yl]carbamate;tert-butyl N-[3-[[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]methyl]cyclohexen-1-yl]carbamate;6-(4-fluorophenyl)-1H-indole-2-carboxylic acid;methanol;hydrochloride.

Molecular Properties

Compound Namebis(N-[(3-aminocyclohexyl)methyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide);tert-butyl N-[3-(aminomethyl)cyclohexen-1-yl]carbamate;tert-butyl N-[3-[[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]methyl]cyclohexen-1-yl]carbamate;6-(4-fluorophenyl)-1H-indole-2-carboxylic acid;methanol;hydrochloride
PubChem CID159219337
Molecular FormulaC100H119ClF4N12O11
Molecular Weight1776.57 g/mol
Exact Mass1774.87
IUPAC Namebis(N-[(3-aminocyclohexyl)methyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide);tert-butyl N-[3-(aminomethyl)cyclohexen-1-yl]carbamate;tert-butyl N-[3-[[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]methyl]cyclohexen-1-yl]carbamate;6-(4-fluorophenyl)-1H-indole-2-carboxylic acid;methanol;hydrochloride
SMILESCC(C)(C)OC(=O)NC1=CC(CN)CCC1.CC(C)(C)OC(=O)NC1=CC(CNC(=O)c2cc3ccc(-c4ccc(F)cc4)cc3[nH]2)CCC1.CO.CO.Cl.NC1CCCC(CNC(=O)c2cc3ccc(-c4ccc(F)cc4)cc3[nH]2)C1.NC1CCCC(CNC(=O)c2cc3ccc(-c4ccc(F)cc4)cc3[nH]2)C1.O=C(O)c1cc2ccc(-c3ccc(F)cc3)cc2[nH]1
InChIInChI=1S/C27H30FN3O3.2C22H24FN3O.C15H10FNO2.C12H22N2O2.2CH4O.ClH/c1-27(2,3)34-26(33)30-22-6-4-5-17(13-22)16-29-25(32)24-15-20-8-7-19(14-23(20)31-24)18-9-11-21(28)12-10-18;2*23-18-8-6-15(7-9-18)16-4-5-17-12-21(26-20(17)11-16)22(27)25-13-14-2-1-3-19(24)10-14;16-12-5-3-9(4-6-12)10-1-2-11-8-14(15(18)19)17-13(11)7-10;1-12(2,3)16-11(15)14-10-6-4-5-9(7-10)8-13;2*1-2;/h7-15,17,31H,4-6,16H2,1-3H3,(H,29,32)(H,30,33);2*4-9,11-12,14,19,26H,1-3,10,13,24H2,(H,25,27);1-8,17H,(H,18,19);7,9H,4-6,8,13H2,1-3H3,(H,14,15);2*2H,1H3;1H
InChIKeySFMPDSZVXFJUPJ-UHFFFAOYSA-N
XLogP19.82
TPSA382.94 Ų
H-Bond Donors15
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms128
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001776.57
LogP ≤ 519.82
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1013

Analyze bis(N-[(3-aminocyclohexyl)methyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide);tert-butyl N-[3-(aminomethyl)cyclohexen-1-yl]carbamate;tert-butyl N-[3-[[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]methyl]cyclohexen-1-yl]carbamate;6-(4-fluorophenyl)-1H-indole-2-carboxylic acid;methanol;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
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-[[(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-[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
5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid
CID 118266767
5-[(2S,3S)-1-{trans-4-[1-(tert-Butoxycarbonyl)amino-2-fluoroethyl]cyclohexanecarbonyl}-3-cyclohexylpyrrolidine-2-carboxamide]-3-fluoro-1H-indole-2-carboxylic acid
CID 118266774
5-{cis-1-[trans-4-(Aminomethyl)cyclohexanecarbonyl]-N-methyl-3-phenylpyrrolidine-2-carboxamide}-1H-indole-2-carboxylic acid trifluoroacetate
CID 118262808

Frequently Asked Questions

What is the IUPAC name of bis(N-[(3-aminocyclohexyl)methyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide);tert-butyl N-[3-(aminomethyl)cyclohexen-1-yl]carbamate;tert-butyl N-[3-[[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]methyl]cyclohexen-1-yl]carbamate;6-(4-fluorophenyl)-1H-indole-2-carboxylic acid;methanol;hydrochloride?
The IUPAC name of bis(N-[(3-aminocyclohexyl)methyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide);tert-butyl N-[3-(aminomethyl)cyclohexen-1-yl]carbamate;tert-butyl N-[3-[[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]methyl]cyclohexen-1-yl]carbamate;6-(4-fluorophenyl)-1H-indole-2-carboxylic acid;methanol;hydrochloride (CID 159219337) is bis(N-[(3-aminocyclohexyl)methyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide);tert-butyl N-[3-(aminomethyl)cyclohexen-1-yl]carbamate;tert-butyl N-[3-[[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]methyl]cyclohexen-1-yl]carbamate;6-(4-fluorophenyl)-1H-indole-2-carboxylic acid;methanol;hydrochloride.
What is the SMILES notation for bis(N-[(3-aminocyclohexyl)methyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide);tert-butyl N-[3-(aminomethyl)cyclohexen-1-yl]carbamate;tert-butyl N-[3-[[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]methyl]cyclohexen-1-yl]carbamate;6-(4-fluorophenyl)-1H-indole-2-carboxylic acid;methanol;hydrochloride?
The canonical SMILES for bis(N-[(3-aminocyclohexyl)methyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide);tert-butyl N-[3-(aminomethyl)cyclohexen-1-yl]carbamate;tert-butyl N-[3-[[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]methyl]cyclohexen-1-yl]carbamate;6-(4-fluorophenyl)-1H-indole-2-carboxylic acid;methanol;hydrochloride is CC(C)(C)OC(=O)NC1=CC(CN)CCC1.CC(C)(C)OC(=O)NC1=CC(CNC(=O)c2cc3ccc(-c4ccc(F)cc4)cc3[nH]2)CCC1.CO.CO.Cl.NC1CCCC(CNC(=O)c2cc3ccc(-c4ccc(F)cc4)cc3[nH]2)C1.NC1CCCC(CNC(=O)c2cc3ccc(-c4ccc(F)cc4)cc3[nH]2)C1.O=C(O)c1cc2ccc(-c3ccc(F)cc3)cc2[nH]1.
What is the InChIKey of bis(N-[(3-aminocyclohexyl)methyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide);tert-butyl N-[3-(aminomethyl)cyclohexen-1-yl]carbamate;tert-butyl N-[3-[[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]methyl]cyclohexen-1-yl]carbamate;6-(4-fluorophenyl)-1H-indole-2-carboxylic acid;methanol;hydrochloride?
The InChIKey is SFMPDSZVXFJUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O3.2C22H24FN3O.C15H10FNO2.C12H22N2O2.2CH4O.ClH/c1-27(2,3)34-26(33)30-22-6-4-5-17(13-22)16-29-25(32)24-15-20-8-7-19(14-23(20)31-24)18-9-11-21(28)12-10-18;2*23-18-8-6-15(7-9-18)16-4-5-17-12-21(26-20(17)11-16)22(27)25-13-14-2-1-3-19(24)10-14;16-12-5-3-9(4-6-12)10-1-2-11-8-14(15(18)19)17-13(11)7-10;1-12(2,3)16-11(15)14-10-6-4-5-9(7-10)8-13;2*1-2;/h7-15,17,31H,4-6,16H2,1-3H3,(H,29,32)(H,30,33);2*4-9,11-12,14,19,26H,1-3,10,13,24H2,(H,25,27);1-8,17H,(H,18,19);7,9H,4-6,8,13H2,1-3H3,(H,14,15);2*2H,1H3;1H.
What are the key properties of bis(N-[(3-aminocyclohexyl)methyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide);tert-butyl N-[3-(aminomethyl)cyclohexen-1-yl]carbamate;tert-butyl N-[3-[[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]methyl]cyclohexen-1-yl]carbamate;6-(4-fluorophenyl)-1H-indole-2-carboxylic acid;methanol;hydrochloride?
bis(N-[(3-aminocyclohexyl)methyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide);tert-butyl N-[3-(aminomethyl)cyclohexen-1-yl]carbamate;tert-butyl N-[3-[[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]methyl]cyclohexen-1-yl]carbamate;6-(4-fluorophenyl)-1H-indole-2-carboxylic acid;methanol;hydrochloride has a molecular weight of 1776.57 g/mol, XLogP of 19.82, 17 rotatable bonds, 15 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-[(3-aminocyclohexyl)methyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide);tert-butyl N-[3-(aminomethyl)cyclohexen-1-yl]carbamate;tert-butyl N-[3-[[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]methyl]cyclohexen-1-yl]carbamate;6-(4-fluorophenyl)-1H-indole-2-carboxylic acid;methanol;hydrochloride is sourced from PubChem (CID 159219337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).