tert-butyl N-[(2S)-1-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;bis(N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide);6-(4-fluorophenyl)-1H-indole-2-carboxylic acid;methanol;hydrochloride

C82H93ClF4N12O8 — CID 159825064

IUPACtert-butyl N-[(2S)-1-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;bis(N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide);6-(4-fluorophenyl)-1H-indole-2-carboxylic acid;methanol;hydrochloride
SMILESCCCC[C@@H](CNC(=O)c1cc2ccc(-c3ccc(F)cc3)cc2[nH]1)NC(=O)OC(C)(C)C.CO.Cl.NCCC[C@H](N)CNC(=O)c1cc2ccc(-c3ccc(F)cc3)cc2[nH]1.NCCC[C@H](N)CNC(=O)c1cc2ccc(-c3ccc(F)cc3)cc2[nH]1.O=C(O)c1cc2ccc(-c3ccc(F)cc3)cc2[nH]1
InChIInChI=1S/C26H32FN3O3.2C20H23FN4O.C15H10FNO2.CH4O.ClH/c1-5-6-7-21(29-25(32)33-26(2,3)4)16-28-24(31)23-15-19-9-8-18(14-22(19)30-23)17-10-12-20(27)13-11-17;2*21-16-7-5-13(6-8-16)14-3-4-15-11-19(25-18(15)10-14)20(26)24-12-17(23)2-1-9-22;16-12-5-3-9(4-6-12)10-1-2-11-8-14(15(18)19)17-13(11)7-10;1-2;/h8-15,21,30H,5-7,16H2,1-4H3,(H,28,31)(H,29,32);2*3-8,10-11,17,25H,1-2,9,12,22-23H2,(H,24,26);1-8,17H,(H,18,19);2H,1H3;1H/t21-;2*17-;;;/m000.../s1
InChIKeyMQLJQYQCZMLSII-IFTRXSMYSA-N
MW1486.17 g/mol
LogP15.03
Rot. Bonds24

About tert-butyl N-[(2S)-1-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;bis(N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide);6-(4-fluorophenyl)-1H-indole-2-carboxylic acid;methanol;hydrochloride

tert-butyl N-[(2S)-1-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;bis(N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide);6-(4-fluorophenyl)-1H-indole-2-carboxylic acid;methanol;hydrochloride (PubChem CID 159825064) has the molecular formula C82H93ClF4N12O8 and a molecular weight of 1486.17 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;bis(N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide);6-(4-fluorophenyl)-1H-indole-2-carboxylic acid;methanol;hydrochloride.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;bis(N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide);6-(4-fluorophenyl)-1H-indole-2-carboxylic acid;methanol;hydrochloride
PubChem CID159825064
Molecular FormulaC82H93ClF4N12O8
Molecular Weight1486.17 g/mol
Exact Mass1484.69
IUPAC Nametert-butyl N-[(2S)-1-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;bis(N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide);6-(4-fluorophenyl)-1H-indole-2-carboxylic acid;methanol;hydrochloride
SMILESCCCC[C@@H](CNC(=O)c1cc2ccc(-c3ccc(F)cc3)cc2[nH]1)NC(=O)OC(C)(C)C.CO.Cl.NCCC[C@H](N)CNC(=O)c1cc2ccc(-c3ccc(F)cc3)cc2[nH]1.NCCC[C@H](N)CNC(=O)c1cc2ccc(-c3ccc(F)cc3)cc2[nH]1.O=C(O)c1cc2ccc(-c3ccc(F)cc3)cc2[nH]1
InChIInChI=1S/C26H32FN3O3.2C20H23FN4O.C15H10FNO2.CH4O.ClH/c1-5-6-7-21(29-25(32)33-26(2,3)4)16-28-24(31)23-15-19-9-8-18(14-22(19)30-23)17-10-12-20(27)13-11-17;2*21-16-7-5-13(6-8-16)14-3-4-15-11-19(25-18(15)10-14)20(26)24-12-17(23)2-1-9-22;16-12-5-3-9(4-6-12)10-1-2-11-8-14(15(18)19)17-13(11)7-10;1-2;/h8-15,21,30H,5-7,16H2,1-4H3,(H,28,31)(H,29,32);2*3-8,10-11,17,25H,1-2,9,12,22-23H2,(H,24,26);1-8,17H,(H,18,19);2H,1H3;1H/t21-;2*17-;;;/m000.../s1
InChIKeyMQLJQYQCZMLSII-IFTRXSMYSA-N
XLogP15.03
TPSA350.40 Ų
H-Bond Donors14
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms107
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001486.17
LogP ≤ 515.03
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[(2S)-1-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;bis(N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide);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
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-[[(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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;bis(N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide);6-(4-fluorophenyl)-1H-indole-2-carboxylic acid;methanol;hydrochloride?
The IUPAC name of tert-butyl N-[(2S)-1-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;bis(N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide);6-(4-fluorophenyl)-1H-indole-2-carboxylic acid;methanol;hydrochloride (CID 159825064) is tert-butyl N-[(2S)-1-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;bis(N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide);6-(4-fluorophenyl)-1H-indole-2-carboxylic acid;methanol;hydrochloride.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;bis(N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide);6-(4-fluorophenyl)-1H-indole-2-carboxylic acid;methanol;hydrochloride?
The canonical SMILES for tert-butyl N-[(2S)-1-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;bis(N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide);6-(4-fluorophenyl)-1H-indole-2-carboxylic acid;methanol;hydrochloride is CCCC[C@@H](CNC(=O)c1cc2ccc(-c3ccc(F)cc3)cc2[nH]1)NC(=O)OC(C)(C)C.CO.Cl.NCCC[C@H](N)CNC(=O)c1cc2ccc(-c3ccc(F)cc3)cc2[nH]1.NCCC[C@H](N)CNC(=O)c1cc2ccc(-c3ccc(F)cc3)cc2[nH]1.O=C(O)c1cc2ccc(-c3ccc(F)cc3)cc2[nH]1.
What is the InChIKey of tert-butyl N-[(2S)-1-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;bis(N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide);6-(4-fluorophenyl)-1H-indole-2-carboxylic acid;methanol;hydrochloride?
The InChIKey is MQLJQYQCZMLSII-IFTRXSMYSA-N. The full InChI is InChI=1S/C26H32FN3O3.2C20H23FN4O.C15H10FNO2.CH4O.ClH/c1-5-6-7-21(29-25(32)33-26(2,3)4)16-28-24(31)23-15-19-9-8-18(14-22(19)30-23)17-10-12-20(27)13-11-17;2*21-16-7-5-13(6-8-16)14-3-4-15-11-19(25-18(15)10-14)20(26)24-12-17(23)2-1-9-22;16-12-5-3-9(4-6-12)10-1-2-11-8-14(15(18)19)17-13(11)7-10;1-2;/h8-15,21,30H,5-7,16H2,1-4H3,(H,28,31)(H,29,32);2*3-8,10-11,17,25H,1-2,9,12,22-23H2,(H,24,26);1-8,17H,(H,18,19);2H,1H3;1H/t21-;2*17-;;;/m000.../s1.
What are the key properties of tert-butyl N-[(2S)-1-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;bis(N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide);6-(4-fluorophenyl)-1H-indole-2-carboxylic acid;methanol;hydrochloride?
tert-butyl N-[(2S)-1-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;bis(N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide);6-(4-fluorophenyl)-1H-indole-2-carboxylic acid;methanol;hydrochloride has a molecular weight of 1486.17 g/mol, XLogP of 15.03, 24 rotatable bonds, 14 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;bis(N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide);6-(4-fluorophenyl)-1H-indole-2-carboxylic acid;methanol;hydrochloride is sourced from PubChem (CID 159825064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).