benzyl N-[(2S)-1-[(5-bromo-1H-indole-2-carbonyl)amino]hexan-2-yl]carbamate;benzyl N-[(2S)-1-[[5-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;5-bromo-1H-indole-2-carboxylic acid;bis(N-[(2S)-2,5-diaminopentyl]-5-(4-fluorophenyl)-1H-indole-2-carboxamide)

C101H108Br2F3N15O10 — CID 161323067

IUPACbenzyl N-[(2S)-1-[(5-bromo-1H-indole-2-carbonyl)amino]hexan-2-yl]carbamate;benzyl N-[(2S)-1-[[5-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;5-bromo-1H-indole-2-carboxylic acid;bis(N-[(2S)-2,5-diaminopentyl]-5-(4-fluorophenyl)-1H-indole-2-carboxamide)
SMILESCCCC[C@@H](CNC(=O)c1cc2cc(-c3ccc(F)cc3)ccc2[nH]1)NC(=O)OCc1ccccc1.CCCC[C@@H](CNC(=O)c1cc2cc(Br)ccc2[nH]1)NC(=O)OCc1ccccc1.NCCC[C@H](N)CNC(=O)c1cc2cc(-c3ccc(F)cc3)ccc2[nH]1.NCCC[C@H](N)CNC(=O)c1cc2cc(-c3ccc(F)cc3)ccc2[nH]1.O=C(O)c1cc2cc(Br)ccc2[nH]1
InChIInChI=1S/C29H30FN3O3.C23H26BrN3O3.2C20H23FN4O.C9H6BrNO2/c1-2-3-9-25(32-29(35)36-19-20-7-5-4-6-8-20)18-31-28(34)27-17-23-16-22(12-15-26(23)33-27)21-10-13-24(30)14-11-21;1-2-3-9-19(26-23(29)30-15-16-7-5-4-6-8-16)14-25-22(28)21-13-17-12-18(24)10-11-20(17)27-21;2*21-16-6-3-13(4-7-16)14-5-8-18-15(10-14)11-19(25-18)20(26)24-12-17(23)2-1-9-22;10-6-1-2-7-5(3-6)4-8(11-7)9(12)13/h4-8,10-17,25,33H,2-3,9,18-19H2,1H3,(H,31,34)(H,32,35);4-8,10-13,19,27H,2-3,9,14-15H2,1H3,(H,25,28)(H,26,29);2*3-8,10-11,17,25H,1-2,9,12,22-23H2,(H,24,26);1-4,11H,(H,12,13)/t25-;19-;2*17-;/m0000./s1
InChIKeyVKKBLRZFNKEKPD-XQCRHSMSSA-N
MW1908.87 g/mol
LogP19.50
Rot. Bonds34

About benzyl N-[(2S)-1-[(5-bromo-1H-indole-2-carbonyl)amino]hexan-2-yl]carbamate;benzyl N-[(2S)-1-[[5-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;5-bromo-1H-indole-2-carboxylic acid;bis(N-[(2S)-2,5-diaminopentyl]-5-(4-fluorophenyl)-1H-indole-2-carboxamide)

benzyl N-[(2S)-1-[(5-bromo-1H-indole-2-carbonyl)amino]hexan-2-yl]carbamate;benzyl N-[(2S)-1-[[5-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;5-bromo-1H-indole-2-carboxylic acid;bis(N-[(2S)-2,5-diaminopentyl]-5-(4-fluorophenyl)-1H-indole-2-carboxamide) (PubChem CID 161323067) has the molecular formula C101H108Br2F3N15O10 and a molecular weight of 1908.87 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[(5-bromo-1H-indole-2-carbonyl)amino]hexan-2-yl]carbamate;benzyl N-[(2S)-1-[[5-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;5-bromo-1H-indole-2-carboxylic acid;bis(N-[(2S)-2,5-diaminopentyl]-5-(4-fluorophenyl)-1H-indole-2-carboxamide).

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[(5-bromo-1H-indole-2-carbonyl)amino]hexan-2-yl]carbamate;benzyl N-[(2S)-1-[[5-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;5-bromo-1H-indole-2-carboxylic acid;bis(N-[(2S)-2,5-diaminopentyl]-5-(4-fluorophenyl)-1H-indole-2-carboxamide)
PubChem CID161323067
Molecular FormulaC101H108Br2F3N15O10
Molecular Weight1908.87 g/mol
Exact Mass1905.67
IUPAC Namebenzyl N-[(2S)-1-[(5-bromo-1H-indole-2-carbonyl)amino]hexan-2-yl]carbamate;benzyl N-[(2S)-1-[[5-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;5-bromo-1H-indole-2-carboxylic acid;bis(N-[(2S)-2,5-diaminopentyl]-5-(4-fluorophenyl)-1H-indole-2-carboxamide)
SMILESCCCC[C@@H](CNC(=O)c1cc2cc(-c3ccc(F)cc3)ccc2[nH]1)NC(=O)OCc1ccccc1.CCCC[C@@H](CNC(=O)c1cc2cc(Br)ccc2[nH]1)NC(=O)OCc1ccccc1.NCCC[C@H](N)CNC(=O)c1cc2cc(-c3ccc(F)cc3)ccc2[nH]1.NCCC[C@H](N)CNC(=O)c1cc2cc(-c3ccc(F)cc3)ccc2[nH]1.O=C(O)c1cc2cc(Br)ccc2[nH]1
InChIInChI=1S/C29H30FN3O3.C23H26BrN3O3.2C20H23FN4O.C9H6BrNO2/c1-2-3-9-25(32-29(35)36-19-20-7-5-4-6-8-20)18-31-28(34)27-17-23-16-22(12-15-26(23)33-27)21-10-13-24(30)14-11-21;1-2-3-9-19(26-23(29)30-15-16-7-5-4-6-8-16)14-25-22(28)21-13-17-12-18(24)10-11-20(17)27-21;2*21-16-6-3-13(4-7-16)14-5-8-18-15(10-14)11-19(25-18)20(26)24-12-17(23)2-1-9-22;10-6-1-2-7-5(3-6)4-8(11-7)9(12)13/h4-8,10-17,25,33H,2-3,9,18-19H2,1H3,(H,31,34)(H,32,35);4-8,10-13,19,27H,2-3,9,14-15H2,1H3,(H,25,28)(H,26,29);2*3-8,10-11,17,25H,1-2,9,12,22-23H2,(H,24,26);1-4,11H,(H,12,13)/t25-;19-;2*17-;/m0000./s1
InChIKeyVKKBLRZFNKEKPD-XQCRHSMSSA-N
XLogP19.50
TPSA413.39 Ų
H-Bond Donors16
H-Bond Acceptors13
Rotatable Bonds34
Heavy Atoms131
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001908.87
LogP ≤ 519.50
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1013

Analyze benzyl N-[(2S)-1-[(5-bromo-1H-indole-2-carbonyl)amino]hexan-2-yl]carbamate;benzyl N-[(2S)-1-[[5-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;5-bromo-1H-indole-2-carboxylic acid;bis(N-[(2S)-2,5-diaminopentyl]-5-(4-fluorophenyl)-1H-indole-2-carboxamide) with MolForge

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Related Compounds

N-(3-aminocyclohexyl)-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide;tert-butyl N-[3-(ethylamino)cyclohexyl]carbamate;tert-butyl N-[3-[1H-indole-2-carbonyl(2,2,2-trifluoroethyl)amino]cyclohexyl]carbamate;tert-butyl N-(3-oxocyclohexyl)carbamate;ethanamine;3-fluorobenzaldehyde;N-[(1S,3R)-3-[(3-fluorophenyl)methylamino]cyclohexyl]-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide;N-[(1S,3S)-3-[(3-fluorophenyl)methylamino]cyclohexyl]-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide;1H-indole-2-carboxylic acid
CID 159736746
2-amino-1-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone;aniline;9H-carbazole-3-carboxylic acid;N-[2-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-oxoethyl]-9H-carbazole-3-carboxamide;methyl 4-anilinobenzoate;methyl 4-bromobenzoate;methyl 9H-carbazole-3-carboxylate;hydrochloride
CID 160500437
CID 157081339
CID 157081339
sodium;tert-butyl N-[(2S)-1-[[3-(2-cyclopropylethynyl)-6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;bis(3-(2-cyclopropylethynyl)-N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide);3-(2-cyclopropylethynyl)-6-(4-fluorophenyl)-1H-indole-2-carboxylic acid;ethynylcyclopropane;methane;methyl 3-bromo-6-(4-fluorophenyl)-1H-indole-2-carboxylate;methyl 3-(2-cyclopropylethynyl)-6-(4-fluorophenyl)-1H-indole-2-carboxylate;hydroxide;hydrochloride
CID 157105574
CID 157149630
CID 157149630
sodium;tert-butyl N-[(2S)-1-[[6-(4-fluorophenyl)-3-(4-hydroxyphenyl)-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;1-O-tert-butyl 2-O-methyl 3-bromo-6-(4-fluorophenyl)indole-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 6-(4-fluorophenyl)-3-(4-hydroxyphenyl)indole-1,2-dicarboxylate;N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-3-(4-hydroxyphenyl)-1H-indole-2-carboxamide;6-(4-fluorophenyl)-3-(4-hydroxyphenyl)-1H-indole-2-carboxylic acid;(4-hydroxyphenyl)boronic acid;methane;hydroxide;hydrochloride
CID 157195769
sodium;tert-butyl N-[(2S)-1-[(3,5-diphenyl-1H-indole-2-carbonyl)amino]hexan-2-yl]carbamate;bis(N-[(2S)-2,5-diaminopentyl]-3,5-diphenyl-1H-indole-2-carboxamide);3,5-diphenyl-1H-indole-2-carboxylic acid;methane;methyl 3,5-dibromo-1H-indole-2-carboxylate;methyl 3,5-diphenyl-1H-indole-2-carboxylate;hydroxide;hydrochloride
CID 157318909
5-bromo-3-[2-(7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;ethyl 3-[2-(7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole-2-carboxylate;3-[2-(7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-5-fluoro-1H-indole;[3-[2-(7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indol-5-yl]methanol;3-[2-(7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-5-methyl-1H-indole;3-[2-(7-methyl-7-propan-2-yl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole
CID 157329422
CID 157397111
CID 157397111
N-[2-(4-aminobutylamino)-1-(5-bromo-1H-indol-3-yl)-2-oxoethyl]-5-bromo-1H-indole-3-carboxamide;5-bromo-N-[1-(5-bromo-1H-indol-3-yl)-2-(4-hydroxybutylamino)-2-oxoethyl]-1H-indole-3-carboxamide;5-bromo-N-[1-(5-bromo-1H-indol-3-yl)-2-(2-hydroxyethylamino)-2-oxoethyl]-1H-indole-3-carboxamide;5-bromo-N-[1-(5-bromo-1H-indol-3-yl)-2-hydroxyethyl]-1H-indole-3-carboxamide;2-[(5-bromo-1H-indole-3-carbonyl)amino]-2-(5-bromo-1H-indol-3-yl)acetic acid;methyl 2-[(5-bromo-1H-indole-3-carbonyl)amino]-2-(5-bromo-1H-indol-3-yl)acetate
CID 157406591
deuterioethyne;bis(2-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl benzene-1,2-dicarboxylate);1-hydroxypyrrolidine-2,5-dione;2-methoxycarbonylbenzoic acid;methyl (2S)-2-amino-3-(5-bromo-1H-indol-3-yl)propanoate;methyl (2S)-3-(5-bromo-1H-indol-3-yl)-2-(1,3-dioxoisoindol-2-yl)propanoate;methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-[5-(5-hydroxypent-1-ynyl)-1H-indol-3-yl]propanoate;pent-4-yn-1-ol;hydrate
CID 157449810
6-bromo-9-methyl-1-pyrrol-1-yl-1,2,3,4-tetrahydrocarbazole;6-bromo-1-pyrrolidin-1-yl-2,3,4,9-tetrahydro-1H-carbazole;8-bromo-1-pyrrol-1-yl-2,3,4,9-tetrahydro-1H-carbazole;methyl 8-pyrrol-1-yl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate;8-pyrrol-1-yl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide;8-pyrrol-1-yl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylic acid
CID 157579510

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[(5-bromo-1H-indole-2-carbonyl)amino]hexan-2-yl]carbamate;benzyl N-[(2S)-1-[[5-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;5-bromo-1H-indole-2-carboxylic acid;bis(N-[(2S)-2,5-diaminopentyl]-5-(4-fluorophenyl)-1H-indole-2-carboxamide)?
The IUPAC name of benzyl N-[(2S)-1-[(5-bromo-1H-indole-2-carbonyl)amino]hexan-2-yl]carbamate;benzyl N-[(2S)-1-[[5-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;5-bromo-1H-indole-2-carboxylic acid;bis(N-[(2S)-2,5-diaminopentyl]-5-(4-fluorophenyl)-1H-indole-2-carboxamide) (CID 161323067) is benzyl N-[(2S)-1-[(5-bromo-1H-indole-2-carbonyl)amino]hexan-2-yl]carbamate;benzyl N-[(2S)-1-[[5-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;5-bromo-1H-indole-2-carboxylic acid;bis(N-[(2S)-2,5-diaminopentyl]-5-(4-fluorophenyl)-1H-indole-2-carboxamide).
What is the SMILES notation for benzyl N-[(2S)-1-[(5-bromo-1H-indole-2-carbonyl)amino]hexan-2-yl]carbamate;benzyl N-[(2S)-1-[[5-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;5-bromo-1H-indole-2-carboxylic acid;bis(N-[(2S)-2,5-diaminopentyl]-5-(4-fluorophenyl)-1H-indole-2-carboxamide)?
The canonical SMILES for benzyl N-[(2S)-1-[(5-bromo-1H-indole-2-carbonyl)amino]hexan-2-yl]carbamate;benzyl N-[(2S)-1-[[5-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;5-bromo-1H-indole-2-carboxylic acid;bis(N-[(2S)-2,5-diaminopentyl]-5-(4-fluorophenyl)-1H-indole-2-carboxamide) is CCCC[C@@H](CNC(=O)c1cc2cc(-c3ccc(F)cc3)ccc2[nH]1)NC(=O)OCc1ccccc1.CCCC[C@@H](CNC(=O)c1cc2cc(Br)ccc2[nH]1)NC(=O)OCc1ccccc1.NCCC[C@H](N)CNC(=O)c1cc2cc(-c3ccc(F)cc3)ccc2[nH]1.NCCC[C@H](N)CNC(=O)c1cc2cc(-c3ccc(F)cc3)ccc2[nH]1.O=C(O)c1cc2cc(Br)ccc2[nH]1.
What is the InChIKey of benzyl N-[(2S)-1-[(5-bromo-1H-indole-2-carbonyl)amino]hexan-2-yl]carbamate;benzyl N-[(2S)-1-[[5-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;5-bromo-1H-indole-2-carboxylic acid;bis(N-[(2S)-2,5-diaminopentyl]-5-(4-fluorophenyl)-1H-indole-2-carboxamide)?
The InChIKey is VKKBLRZFNKEKPD-XQCRHSMSSA-N. The full InChI is InChI=1S/C29H30FN3O3.C23H26BrN3O3.2C20H23FN4O.C9H6BrNO2/c1-2-3-9-25(32-29(35)36-19-20-7-5-4-6-8-20)18-31-28(34)27-17-23-16-22(12-15-26(23)33-27)21-10-13-24(30)14-11-21;1-2-3-9-19(26-23(29)30-15-16-7-5-4-6-8-16)14-25-22(28)21-13-17-12-18(24)10-11-20(17)27-21;2*21-16-6-3-13(4-7-16)14-5-8-18-15(10-14)11-19(25-18)20(26)24-12-17(23)2-1-9-22;10-6-1-2-7-5(3-6)4-8(11-7)9(12)13/h4-8,10-17,25,33H,2-3,9,18-19H2,1H3,(H,31,34)(H,32,35);4-8,10-13,19,27H,2-3,9,14-15H2,1H3,(H,25,28)(H,26,29);2*3-8,10-11,17,25H,1-2,9,12,22-23H2,(H,24,26);1-4,11H,(H,12,13)/t25-;19-;2*17-;/m0000./s1.
What are the key properties of benzyl N-[(2S)-1-[(5-bromo-1H-indole-2-carbonyl)amino]hexan-2-yl]carbamate;benzyl N-[(2S)-1-[[5-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;5-bromo-1H-indole-2-carboxylic acid;bis(N-[(2S)-2,5-diaminopentyl]-5-(4-fluorophenyl)-1H-indole-2-carboxamide)?
benzyl N-[(2S)-1-[(5-bromo-1H-indole-2-carbonyl)amino]hexan-2-yl]carbamate;benzyl N-[(2S)-1-[[5-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;5-bromo-1H-indole-2-carboxylic acid;bis(N-[(2S)-2,5-diaminopentyl]-5-(4-fluorophenyl)-1H-indole-2-carboxamide) has a molecular weight of 1908.87 g/mol, XLogP of 19.50, 34 rotatable bonds, 16 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[(5-bromo-1H-indole-2-carbonyl)amino]hexan-2-yl]carbamate;benzyl N-[(2S)-1-[[5-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;5-bromo-1H-indole-2-carboxylic acid;bis(N-[(2S)-2,5-diaminopentyl]-5-(4-fluorophenyl)-1H-indole-2-carboxamide) is sourced from PubChem (CID 161323067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).