2-(3-acetyl-5-bromoindol-1-yl)acetic acid;(2S,4R)-1-[2-(3-acetyl-5-bromoindol-1-yl)acetyl]-4-fluoro-N-(3-phenylpropyl)pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(3-phenylpropyl)pyrrolidine-2-carboxamide;(2S,4R)-4-fluoro-N-(3-phenylpropyl)pyrrolidine-2-carboxamide;pyridin-3-amine;hydrochloride

C88H95Br2ClF3N13O10 — CID 161021748

IUPAC2-(3-acetyl-5-bromoindol-1-yl)acetic acid;(2S,4R)-1-[2-(3-acetyl-5-bromoindol-1-yl)acetyl]-4-fluoro-N-(3-phenylpropyl)pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(3-phenylpropyl)pyrrolidine-2-carboxamide;(2S,4R)-4-fluoro-N-(3-phenylpropyl)pyrrolidine-2-carboxamide;pyridin-3-amine;hydrochloride
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCCCc2ccccc2)c2ccc(Br)cc12.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCCCc2ccccc2)c2ccc(Nc3cccnc3)cc12.CC(=O)c1cn(CC(=O)O)c2ccc(Br)cc12.Cl.Nc1cccnc1.O=C(NCCCc1ccccc1)[C@@H]1C[C@@H](F)CN1
InChIInChI=1S/C31H32FN5O3.C26H27BrFN3O3.C14H19FN2O.C12H10BrNO3.C5H6N2.ClH/c1-21(38)27-19-36(28-12-11-24(16-26(27)28)35-25-10-6-13-33-17-25)20-30(39)37-18-23(32)15-29(37)31(40)34-14-5-9-22-7-3-2-4-8-22;1-17(32)22-15-30(23-10-9-19(27)12-21(22)23)16-25(33)31-14-20(28)13-24(31)26(34)29-11-5-8-18-6-3-2-4-7-18;15-12-9-13(17-10-12)14(18)16-8-4-7-11-5-2-1-3-6-11;1-7(15)10-5-14(6-12(16)17)11-3-2-8(13)4-9(10)11;6-5-2-1-3-7-4-5;/h2-4,6-8,10-13,16-17,19,23,29,35H,5,9,14-15,18,20H2,1H3,(H,34,40);2-4,6-7,9-10,12,15,20,24H,5,8,11,13-14,16H2,1H3,(H,29,34);1-3,5-6,12-13,17H,4,7-10H2,(H,16,18);2-5H,6H2,1H3,(H,16,17);1-4H,6H2;1H/t23-,29+;20-,24+;12-,13+;;;/m111.../s1
InChIKeyMLTGNDFBQGLYQH-MZEXQAEGSA-N
MW1747.06 g/mol
LogP14.18
Rot. Bonds26

About 2-(3-acetyl-5-bromoindol-1-yl)acetic acid;(2S,4R)-1-[2-(3-acetyl-5-bromoindol-1-yl)acetyl]-4-fluoro-N-(3-phenylpropyl)pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(3-phenylpropyl)pyrrolidine-2-carboxamide;(2S,4R)-4-fluoro-N-(3-phenylpropyl)pyrrolidine-2-carboxamide;pyridin-3-amine;hydrochloride

2-(3-acetyl-5-bromoindol-1-yl)acetic acid;(2S,4R)-1-[2-(3-acetyl-5-bromoindol-1-yl)acetyl]-4-fluoro-N-(3-phenylpropyl)pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(3-phenylpropyl)pyrrolidine-2-carboxamide;(2S,4R)-4-fluoro-N-(3-phenylpropyl)pyrrolidine-2-carboxamide;pyridin-3-amine;hydrochloride (PubChem CID 161021748) has the molecular formula C88H95Br2ClF3N13O10 and a molecular weight of 1747.06 g/mol. Its IUPAC name is 2-(3-acetyl-5-bromoindol-1-yl)acetic acid;(2S,4R)-1-[2-(3-acetyl-5-bromoindol-1-yl)acetyl]-4-fluoro-N-(3-phenylpropyl)pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(3-phenylpropyl)pyrrolidine-2-carboxamide;(2S,4R)-4-fluoro-N-(3-phenylpropyl)pyrrolidine-2-carboxamide;pyridin-3-amine;hydrochloride.

Molecular Properties

Compound Name2-(3-acetyl-5-bromoindol-1-yl)acetic acid;(2S,4R)-1-[2-(3-acetyl-5-bromoindol-1-yl)acetyl]-4-fluoro-N-(3-phenylpropyl)pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(3-phenylpropyl)pyrrolidine-2-carboxamide;(2S,4R)-4-fluoro-N-(3-phenylpropyl)pyrrolidine-2-carboxamide;pyridin-3-amine;hydrochloride
PubChem CID161021748
Molecular FormulaC88H95Br2ClF3N13O10
Molecular Weight1747.06 g/mol
Exact Mass1743.53
IUPAC Name2-(3-acetyl-5-bromoindol-1-yl)acetic acid;(2S,4R)-1-[2-(3-acetyl-5-bromoindol-1-yl)acetyl]-4-fluoro-N-(3-phenylpropyl)pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(3-phenylpropyl)pyrrolidine-2-carboxamide;(2S,4R)-4-fluoro-N-(3-phenylpropyl)pyrrolidine-2-carboxamide;pyridin-3-amine;hydrochloride
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCCCc2ccccc2)c2ccc(Br)cc12.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCCCc2ccccc2)c2ccc(Nc3cccnc3)cc12.CC(=O)c1cn(CC(=O)O)c2ccc(Br)cc12.Cl.Nc1cccnc1.O=C(NCCCc1ccccc1)[C@@H]1C[C@@H](F)CN1
InChIInChI=1S/C31H32FN5O3.C26H27BrFN3O3.C14H19FN2O.C12H10BrNO3.C5H6N2.ClH/c1-21(38)27-19-36(28-12-11-24(16-26(27)28)35-25-10-6-13-33-17-25)20-30(39)37-18-23(32)15-29(37)31(40)34-14-5-9-22-7-3-2-4-8-22;1-17(32)22-15-30(23-10-9-19(27)12-21(22)23)16-25(33)31-14-20(28)13-24(31)26(34)29-11-5-8-18-6-3-2-4-7-18;15-12-9-13(17-10-12)14(18)16-8-4-7-11-5-2-1-3-6-11;1-7(15)10-5-14(6-12(16)17)11-3-2-8(13)4-9(10)11;6-5-2-1-3-7-4-5;/h2-4,6-8,10-13,16-17,19,23,29,35H,5,9,14-15,18,20H2,1H3,(H,34,40);2-4,6-7,9-10,12,15,20,24H,5,8,11,13-14,16H2,1H3,(H,29,34);1-3,5-6,12-13,17H,4,7-10H2,(H,16,18);2-5H,6H2,1H3,(H,16,17);1-4H,6H2;1H/t23-,29+;20-,24+;12-,13+;;;/m111.../s1
InChIKeyMLTGNDFBQGLYQH-MZEXQAEGSA-N
XLogP14.18
TPSA307.08 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds26
Heavy Atoms117
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001747.06
LogP ≤ 514.18
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 2-(3-acetyl-5-bromoindol-1-yl)acetic acid;(2S,4R)-1-[2-(3-acetyl-5-bromoindol-1-yl)acetyl]-4-fluoro-N-(3-phenylpropyl)pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(3-phenylpropyl)pyrrolidine-2-carboxamide;(2S,4R)-4-fluoro-N-(3-phenylpropyl)pyrrolidine-2-carboxamide;pyridin-3-amine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,4R)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(3-phenylpropyl)pyrrolidine-2-carboxamide
CID 126623838
(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 118322546
2-[3-acetyl-5-(diethoxyphosphorylmethoxy)indol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-4-fluoro-N-(4-phenylbutyl)pyrrolidine-2-carboxamide;[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-(4-phenylbutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]oxymethylphosphonic acid;bromo(trimethyl)silane;(2S,4R)-4-fluoro-N-(4-phenylbutyl)pyrrolidine-2-carboxamide;hydrochloride
CID 158895632
methyl 3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-(2-phenylethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylate
CID 126617561
(2S,4R)-1-[2-[3-acetyl-5-[2-(2-methylpyrimidin-5-yl)ethynyl]indol-1-yl]acetyl]-4-fluoro-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 126623291
3-acetyl-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-4-fluoro-2-(4-phenylbutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxamide
CID 126617580
(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(5-phenylmethoxy-2-pyridinyl)pyrrolidine-2-carboxamide
CID 118322648
(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-[2-(5-methylpyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
CID 118322507
4-fluoro-N-(3-phenylpropyl)pyrrolidine-2-carboxamide;hydrochloride
CID 126622634
1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-N-(6-methyl-2-pyridinyl)azetidine-2-carboxamide
CID 126624065
3-acetyl-1-[2-[(2S,4R)-2-(benzylcarbamoyl)-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-cyclopropylsulfonylindole-5-carboxamide
CID 126617575
(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyrrolidine-2-carboxamide
CID 118322537

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetyl-5-bromoindol-1-yl)acetic acid;(2S,4R)-1-[2-(3-acetyl-5-bromoindol-1-yl)acetyl]-4-fluoro-N-(3-phenylpropyl)pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(3-phenylpropyl)pyrrolidine-2-carboxamide;(2S,4R)-4-fluoro-N-(3-phenylpropyl)pyrrolidine-2-carboxamide;pyridin-3-amine;hydrochloride?
The IUPAC name of 2-(3-acetyl-5-bromoindol-1-yl)acetic acid;(2S,4R)-1-[2-(3-acetyl-5-bromoindol-1-yl)acetyl]-4-fluoro-N-(3-phenylpropyl)pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(3-phenylpropyl)pyrrolidine-2-carboxamide;(2S,4R)-4-fluoro-N-(3-phenylpropyl)pyrrolidine-2-carboxamide;pyridin-3-amine;hydrochloride (CID 161021748) is 2-(3-acetyl-5-bromoindol-1-yl)acetic acid;(2S,4R)-1-[2-(3-acetyl-5-bromoindol-1-yl)acetyl]-4-fluoro-N-(3-phenylpropyl)pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(3-phenylpropyl)pyrrolidine-2-carboxamide;(2S,4R)-4-fluoro-N-(3-phenylpropyl)pyrrolidine-2-carboxamide;pyridin-3-amine;hydrochloride.
What is the SMILES notation for 2-(3-acetyl-5-bromoindol-1-yl)acetic acid;(2S,4R)-1-[2-(3-acetyl-5-bromoindol-1-yl)acetyl]-4-fluoro-N-(3-phenylpropyl)pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(3-phenylpropyl)pyrrolidine-2-carboxamide;(2S,4R)-4-fluoro-N-(3-phenylpropyl)pyrrolidine-2-carboxamide;pyridin-3-amine;hydrochloride?
The canonical SMILES for 2-(3-acetyl-5-bromoindol-1-yl)acetic acid;(2S,4R)-1-[2-(3-acetyl-5-bromoindol-1-yl)acetyl]-4-fluoro-N-(3-phenylpropyl)pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(3-phenylpropyl)pyrrolidine-2-carboxamide;(2S,4R)-4-fluoro-N-(3-phenylpropyl)pyrrolidine-2-carboxamide;pyridin-3-amine;hydrochloride is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCCCc2ccccc2)c2ccc(Br)cc12.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCCCc2ccccc2)c2ccc(Nc3cccnc3)cc12.CC(=O)c1cn(CC(=O)O)c2ccc(Br)cc12.Cl.Nc1cccnc1.O=C(NCCCc1ccccc1)[C@@H]1C[C@@H](F)CN1.
What is the InChIKey of 2-(3-acetyl-5-bromoindol-1-yl)acetic acid;(2S,4R)-1-[2-(3-acetyl-5-bromoindol-1-yl)acetyl]-4-fluoro-N-(3-phenylpropyl)pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(3-phenylpropyl)pyrrolidine-2-carboxamide;(2S,4R)-4-fluoro-N-(3-phenylpropyl)pyrrolidine-2-carboxamide;pyridin-3-amine;hydrochloride?
The InChIKey is MLTGNDFBQGLYQH-MZEXQAEGSA-N. The full InChI is InChI=1S/C31H32FN5O3.C26H27BrFN3O3.C14H19FN2O.C12H10BrNO3.C5H6N2.ClH/c1-21(38)27-19-36(28-12-11-24(16-26(27)28)35-25-10-6-13-33-17-25)20-30(39)37-18-23(32)15-29(37)31(40)34-14-5-9-22-7-3-2-4-8-22;1-17(32)22-15-30(23-10-9-19(27)12-21(22)23)16-25(33)31-14-20(28)13-24(31)26(34)29-11-5-8-18-6-3-2-4-7-18;15-12-9-13(17-10-12)14(18)16-8-4-7-11-5-2-1-3-6-11;1-7(15)10-5-14(6-12(16)17)11-3-2-8(13)4-9(10)11;6-5-2-1-3-7-4-5;/h2-4,6-8,10-13,16-17,19,23,29,35H,5,9,14-15,18,20H2,1H3,(H,34,40);2-4,6-7,9-10,12,15,20,24H,5,8,11,13-14,16H2,1H3,(H,29,34);1-3,5-6,12-13,17H,4,7-10H2,(H,16,18);2-5H,6H2,1H3,(H,16,17);1-4H,6H2;1H/t23-,29+;20-,24+;12-,13+;;;/m111.../s1.
What are the key properties of 2-(3-acetyl-5-bromoindol-1-yl)acetic acid;(2S,4R)-1-[2-(3-acetyl-5-bromoindol-1-yl)acetyl]-4-fluoro-N-(3-phenylpropyl)pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(3-phenylpropyl)pyrrolidine-2-carboxamide;(2S,4R)-4-fluoro-N-(3-phenylpropyl)pyrrolidine-2-carboxamide;pyridin-3-amine;hydrochloride?
2-(3-acetyl-5-bromoindol-1-yl)acetic acid;(2S,4R)-1-[2-(3-acetyl-5-bromoindol-1-yl)acetyl]-4-fluoro-N-(3-phenylpropyl)pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(3-phenylpropyl)pyrrolidine-2-carboxamide;(2S,4R)-4-fluoro-N-(3-phenylpropyl)pyrrolidine-2-carboxamide;pyridin-3-amine;hydrochloride has a molecular weight of 1747.06 g/mol, XLogP of 14.18, 26 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetyl-5-bromoindol-1-yl)acetic acid;(2S,4R)-1-[2-(3-acetyl-5-bromoindol-1-yl)acetyl]-4-fluoro-N-(3-phenylpropyl)pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(3-phenylpropyl)pyrrolidine-2-carboxamide;(2S,4R)-4-fluoro-N-(3-phenylpropyl)pyrrolidine-2-carboxamide;pyridin-3-amine;hydrochloride is sourced from PubChem (CID 161021748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).