4-(5-bromo-1H-indol-2-yl)aniline;(2S)-N-[4-(5-bromo-1H-indol-2-yl)phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide;(2S)-N-[4-[5-(furan-2-yl)-1H-indol-2-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide;(2S)-1-(2-phenylacetyl)pyrrolidine-2-carboxylic acid

C85H77Br2N9O8 — CID 159460642

IUPAC4-(5-bromo-1H-indol-2-yl)aniline;(2S)-N-[4-(5-bromo-1H-indol-2-yl)phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide;(2S)-N-[4-[5-(furan-2-yl)-1H-indol-2-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide;(2S)-1-(2-phenylacetyl)pyrrolidine-2-carboxylic acid
SMILESNc1ccc(-c2cc3cc(Br)ccc3[nH]2)cc1.O=C(Nc1ccc(-c2cc3cc(-c4ccco4)ccc3[nH]2)cc1)[C@@H]1CCCN1C(=O)Cc1ccccc1.O=C(Nc1ccc(-c2cc3cc(Br)ccc3[nH]2)cc1)[C@@H]1CCCN1C(=O)Cc1ccccc1.O=C(O)[C@@H]1CCCN1C(=O)Cc1ccccc1
InChIInChI=1S/C31H27N3O3.C27H24BrN3O2.C14H11BrN2.C13H15NO3/c35-30(18-21-6-2-1-3-7-21)34-16-4-8-28(34)31(36)32-25-13-10-22(11-14-25)27-20-24-19-23(12-15-26(24)33-27)29-9-5-17-37-29;28-21-10-13-23-20(16-21)17-24(30-23)19-8-11-22(12-9-19)29-27(33)25-7-4-14-31(25)26(32)15-18-5-2-1-3-6-18;15-11-3-6-13-10(7-11)8-14(17-13)9-1-4-12(16)5-2-9;15-12(9-10-5-2-1-3-6-10)14-8-4-7-11(14)13(16)17/h1-3,5-7,9-15,17,19-20,28,33H,4,8,16,18H2,(H,32,36);1-3,5-6,8-13,16-17,25,30H,4,7,14-15H2,(H,29,33);1-8,17H,16H2;1-3,5-6,11H,4,7-9H2,(H,16,17)/t28-;25-;;11-/m00.0/s1
InChIKeyLUNZSFPSSPIUAQ-KQTDSANESA-N
MW1512.41 g/mol
LogP17.52
Rot. Bonds15

About 4-(5-bromo-1H-indol-2-yl)aniline;(2S)-N-[4-(5-bromo-1H-indol-2-yl)phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide;(2S)-N-[4-[5-(furan-2-yl)-1H-indol-2-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide;(2S)-1-(2-phenylacetyl)pyrrolidine-2-carboxylic acid

4-(5-bromo-1H-indol-2-yl)aniline;(2S)-N-[4-(5-bromo-1H-indol-2-yl)phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide;(2S)-N-[4-[5-(furan-2-yl)-1H-indol-2-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide;(2S)-1-(2-phenylacetyl)pyrrolidine-2-carboxylic acid (PubChem CID 159460642) has the molecular formula C85H77Br2N9O8 and a molecular weight of 1512.41 g/mol. Its IUPAC name is 4-(5-bromo-1H-indol-2-yl)aniline;(2S)-N-[4-(5-bromo-1H-indol-2-yl)phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide;(2S)-N-[4-[5-(furan-2-yl)-1H-indol-2-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide;(2S)-1-(2-phenylacetyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-(5-bromo-1H-indol-2-yl)aniline;(2S)-N-[4-(5-bromo-1H-indol-2-yl)phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide;(2S)-N-[4-[5-(furan-2-yl)-1H-indol-2-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide;(2S)-1-(2-phenylacetyl)pyrrolidine-2-carboxylic acid
PubChem CID159460642
Molecular FormulaC85H77Br2N9O8
Molecular Weight1512.41 g/mol
Exact Mass1509.43
IUPAC Name4-(5-bromo-1H-indol-2-yl)aniline;(2S)-N-[4-(5-bromo-1H-indol-2-yl)phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide;(2S)-N-[4-[5-(furan-2-yl)-1H-indol-2-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide;(2S)-1-(2-phenylacetyl)pyrrolidine-2-carboxylic acid
SMILESNc1ccc(-c2cc3cc(Br)ccc3[nH]2)cc1.O=C(Nc1ccc(-c2cc3cc(-c4ccco4)ccc3[nH]2)cc1)[C@@H]1CCCN1C(=O)Cc1ccccc1.O=C(Nc1ccc(-c2cc3cc(Br)ccc3[nH]2)cc1)[C@@H]1CCCN1C(=O)Cc1ccccc1.O=C(O)[C@@H]1CCCN1C(=O)Cc1ccccc1
InChIInChI=1S/C31H27N3O3.C27H24BrN3O2.C14H11BrN2.C13H15NO3/c35-30(18-21-6-2-1-3-7-21)34-16-4-8-28(34)31(36)32-25-13-10-22(11-14-25)27-20-24-19-23(12-15-26(24)33-27)29-9-5-17-37-29;28-21-10-13-23-20(16-21)17-24(30-23)19-8-11-22(12-9-19)29-27(33)25-7-4-14-31(25)26(32)15-18-5-2-1-3-6-18;15-11-3-6-13-10(7-11)8-14(17-13)9-1-4-12(16)5-2-9;15-12(9-10-5-2-1-3-6-10)14-8-4-7-11(14)13(16)17/h1-3,5-7,9-15,17,19-20,28,33H,4,8,16,18H2,(H,32,36);1-3,5-6,8-13,16-17,25,30H,4,7,14-15H2,(H,29,33);1-8,17H,16H2;1-3,5-6,11H,4,7-9H2,(H,16,17)/t28-;25-;;11-/m00.0/s1
InChIKeyLUNZSFPSSPIUAQ-KQTDSANESA-N
XLogP17.52
TPSA242.96 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001512.41
LogP ≤ 517.52
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-(5-bromo-1H-indol-2-yl)aniline;(2S)-N-[4-(5-bromo-1H-indol-2-yl)phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide;(2S)-N-[4-[5-(furan-2-yl)-1H-indol-2-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide;(2S)-1-(2-phenylacetyl)pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

5-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(5-phenylfuran-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;(5-phenylfuran-2-yl)boronic acid
CID 157070410
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
acetic acid;2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;4-bromo-13-cyclohexyl-10-(4-methoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione;6-bromo-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;4-methoxybenzaldehyde
CID 157641613
sodium;ethyl 5-methyl-1H-indole-2-carboxylate;ethyl 5-methyl-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]indole-2-carboxylate;(2R)-1-[3-(4-iodophenoxy)propyl]-2-methylpyrrolidine;5-methyl-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]indole-2-carboxylic acid;[5-methyl-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]indol-2-yl]-pyrrolidin-1-ylmethanone;trans-(1R,2R)-cyclohexane-1,2-diamine;hydroxide
CID 157720521
4-Bromo-13-(furan-2-ylmethyl)-10-(4-methoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;[3-[4-bromo-10-(4-methoxyphenyl)-14-oxo-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-13-yl]phenyl] acetate;4-bromo-10-(4-methoxyphenyl)-13-(2-phenylethyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;4-bromo-10-(4-methoxyphenyl)-13-(2-propan-2-ylphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one
CID 157785090
CID 157855516
CID 157855516
CID 157999166
CID 157999166
6-bromo-N-(2-piperidin-1-ylethyl)-2,3,4,9-tetrahydro-1H-carbazol-1-amine;7-bromo-1-pyrrol-1-yl-2,3,4,9-tetrahydro-1H-carbazole;N-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-1-benzofuran-2-carboxamide;N-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)furan-2-carboxamide;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 158038221
CID 158057721
CID 158057721
acetonitrile;(6S)-5-[4-[3-(5-bromo-1H-indol-2-yl)propoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol;tert-butyl (4S)-5-amino-4-[6-[2-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]propyl]-1H-indol-5-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;tert-butyl (4S)-5-amino-5-oxo-4-[3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]pentanoate;(3S)-3-[6-[2-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]propyl]-1H-indol-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 158128710
(2S)-N-[4-(5-bromo-1H-indol-2-yl)phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide;furan-2-ylboronic acid;(2S)-N-[4-[5-(furan-2-yl)-1H-indol-2-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 158364391
(2S)-N-[4-[3-bromo-5-[2-oxo-2-[2-[(2R)-2-phenylpropanoyl]pyrrolidin-1-yl]ethyl]-1H-indol-2-yl]phenyl]-1-[(2R)-2-phenylpropanoyl]pyrrolidine-2-carboxamide;methane;(2S)-N-[4-[3-(4-methoxyphenyl)-5-[2-oxo-2-[2-[(2R)-2-phenylpropanoyl]pyrrolidin-1-yl]ethyl]-1H-indol-2-yl]phenyl]-1-[(2R)-2-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 158393393

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-1H-indol-2-yl)aniline;(2S)-N-[4-(5-bromo-1H-indol-2-yl)phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide;(2S)-N-[4-[5-(furan-2-yl)-1H-indol-2-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide;(2S)-1-(2-phenylacetyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 4-(5-bromo-1H-indol-2-yl)aniline;(2S)-N-[4-(5-bromo-1H-indol-2-yl)phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide;(2S)-N-[4-[5-(furan-2-yl)-1H-indol-2-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide;(2S)-1-(2-phenylacetyl)pyrrolidine-2-carboxylic acid (CID 159460642) is 4-(5-bromo-1H-indol-2-yl)aniline;(2S)-N-[4-(5-bromo-1H-indol-2-yl)phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide;(2S)-N-[4-[5-(furan-2-yl)-1H-indol-2-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide;(2S)-1-(2-phenylacetyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-(5-bromo-1H-indol-2-yl)aniline;(2S)-N-[4-(5-bromo-1H-indol-2-yl)phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide;(2S)-N-[4-[5-(furan-2-yl)-1H-indol-2-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide;(2S)-1-(2-phenylacetyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-(5-bromo-1H-indol-2-yl)aniline;(2S)-N-[4-(5-bromo-1H-indol-2-yl)phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide;(2S)-N-[4-[5-(furan-2-yl)-1H-indol-2-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide;(2S)-1-(2-phenylacetyl)pyrrolidine-2-carboxylic acid is Nc1ccc(-c2cc3cc(Br)ccc3[nH]2)cc1.O=C(Nc1ccc(-c2cc3cc(-c4ccco4)ccc3[nH]2)cc1)[C@@H]1CCCN1C(=O)Cc1ccccc1.O=C(Nc1ccc(-c2cc3cc(Br)ccc3[nH]2)cc1)[C@@H]1CCCN1C(=O)Cc1ccccc1.O=C(O)[C@@H]1CCCN1C(=O)Cc1ccccc1.
What is the InChIKey of 4-(5-bromo-1H-indol-2-yl)aniline;(2S)-N-[4-(5-bromo-1H-indol-2-yl)phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide;(2S)-N-[4-[5-(furan-2-yl)-1H-indol-2-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide;(2S)-1-(2-phenylacetyl)pyrrolidine-2-carboxylic acid?
The InChIKey is LUNZSFPSSPIUAQ-KQTDSANESA-N. The full InChI is InChI=1S/C31H27N3O3.C27H24BrN3O2.C14H11BrN2.C13H15NO3/c35-30(18-21-6-2-1-3-7-21)34-16-4-8-28(34)31(36)32-25-13-10-22(11-14-25)27-20-24-19-23(12-15-26(24)33-27)29-9-5-17-37-29;28-21-10-13-23-20(16-21)17-24(30-23)19-8-11-22(12-9-19)29-27(33)25-7-4-14-31(25)26(32)15-18-5-2-1-3-6-18;15-11-3-6-13-10(7-11)8-14(17-13)9-1-4-12(16)5-2-9;15-12(9-10-5-2-1-3-6-10)14-8-4-7-11(14)13(16)17/h1-3,5-7,9-15,17,19-20,28,33H,4,8,16,18H2,(H,32,36);1-3,5-6,8-13,16-17,25,30H,4,7,14-15H2,(H,29,33);1-8,17H,16H2;1-3,5-6,11H,4,7-9H2,(H,16,17)/t28-;25-;;11-/m00.0/s1.
What are the key properties of 4-(5-bromo-1H-indol-2-yl)aniline;(2S)-N-[4-(5-bromo-1H-indol-2-yl)phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide;(2S)-N-[4-[5-(furan-2-yl)-1H-indol-2-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide;(2S)-1-(2-phenylacetyl)pyrrolidine-2-carboxylic acid?
4-(5-bromo-1H-indol-2-yl)aniline;(2S)-N-[4-(5-bromo-1H-indol-2-yl)phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide;(2S)-N-[4-[5-(furan-2-yl)-1H-indol-2-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide;(2S)-1-(2-phenylacetyl)pyrrolidine-2-carboxylic acid has a molecular weight of 1512.41 g/mol, XLogP of 17.52, 15 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-1H-indol-2-yl)aniline;(2S)-N-[4-(5-bromo-1H-indol-2-yl)phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide;(2S)-N-[4-[5-(furan-2-yl)-1H-indol-2-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide;(2S)-1-(2-phenylacetyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 159460642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).