1-(4-bromophenyl)ethanone;3-(cyclopentylmethyl)-1H-indole;(E)-N-hydroxy-3-[4-[1-[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]prop-2-enamide;methanol;methyl (E)-3-(4-acetylphenyl)prop-2-enoate;methyl (E)-3-[4-[(1S)-1-[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]prop-2-enoate;methyl (E)-3-[4-[(1R)-1-[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]prop-2-enoate

C109H123BrN8O11 — CID 157460935

About 1-(4-bromophenyl)ethanone;3-(cyclopentylmethyl)-1H-indole;(E)-N-hydroxy-3-[4-[1-[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]prop-2-enamide;methanol;methyl (E)-3-(4-acetylphenyl)prop-2-enoate;methyl (E)-3-[4-[(1S)-1-[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]prop-2-enoate;methyl (E)-3-[4-[(1R)-1-[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]prop-2-enoate

1-(4-bromophenyl)ethanone;3-(cyclopentylmethyl)-1H-indole;(E)-N-hydroxy-3-[4-[1-[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]prop-2-enamide;methanol;methyl (E)-3-(4-acetylphenyl)prop-2-enoate;methyl (E)-3-[4-[(1S)-1-[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]prop-2-enoate;methyl (E)-3-[4-[(1R)-1-[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]prop-2-enoate (PubChem CID 157460935) has the molecular formula C109H123BrN8O11 and a molecular weight of 1801.13 g/mol. Its IUPAC name is 1-(4-bromophenyl)ethanone;3-(cyclopentylmethyl)-1H-indole;(E)-N-hydroxy-3-[4-[1-[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]prop-2-enamide;methanol;methyl (E)-3-(4-acetylphenyl)prop-2-enoate;methyl (E)-3-[4-[(1S)-1-[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]prop-2-enoate;methyl (E)-3-[4-[(1R)-1-[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: 1-(4-bromophenyl)ethanone;3-(cyclopentylmethyl)-1H-indole;(E)-N-hydroxy-3-[4-[1-[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]prop-2-enamide;methanol;methyl (E)-3-(4-acetylphenyl)prop-2-enoate;methyl (E)-3-[4-[(1S)-1-[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]prop-2-enoate;methyl (E)-3-[4-[(1R)-1-[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]prop-2-enoate
• PubChem CID: 157460935
• Molecular Formula: C109H123BrN8O11
• Molecular Weight: 1801.13 g/mol
• Exact Mass: 1798.85
• IUPAC Name: 1-(4-bromophenyl)ethanone;3-(cyclopentylmethyl)-1H-indole;(E)-N-hydroxy-3-[4-[1-[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]prop-2-enamide;methanol;methyl (E)-3-(4-acetylphenyl)prop-2-enoate;methyl (E)-3-[4-[(1S)-1-[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]prop-2-enoate;methyl (E)-3-[4-[(1R)-1-[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]prop-2-enoate
• SMILES: CC(=O)c1ccc(Br)cc1.CC(c1ccc(/C=C/C(=O)NO)cc1)N1CCC[C@@H]1Cc1c[nH]c2ccccc12.CO.COC(=O)/C=C/c1ccc(C(C)=O)cc1.COC(=O)/C=C/c1ccc([C@@H](C)N2CCC[C@@H]2Cc2c[nH]c3ccccc23)cc1.COC(=O)/C=C/c1ccc([C@H](C)N2CCC[C@@H]2Cc2c[nH]c3ccccc23)cc1.c1ccc2c(CC3CCCC3)c[nH]c2c1
• InChI: InChI=1S/2C25H28N2O2.C24H27N3O2.C14H17N.C12H12O3.C8H7BrO.CH4O/c2*1-18(20-12-9-19(10-13-20)11-14-25(28)29-2)27-15-5-6-22(27)16-21-17-26-24-8-4-3-7-23(21)24;1-17(19-11-8-18(9-12-19)10-13-24(28)26-29)27-14-4-5-21(27)15-20-16-25-23-7-3-2-6-22(20)23;1-2-6-11(5-1)9-12-10-15-14-8-4-3-7-13(12)14;1-9(13)11-6-3-10(4-7-11)5-8-12(14)15-2;1-6(10)7-2-4-8(9)5-3-7;1-2/h2*3-4,7-14,17-18,22,26H,5-6,15-16H2,1-2H3;2-3,6-13,16-17,21,25,29H,4-5,14-15H2,1H3,(H,26,28);3-4,7-8,10-11,15H,1-2,5-6,9H2;3-8H,1-2H3;2-5H,1H3;2H,1H3/b2*14-11+;13-10+;;8-5+;;/t18-,22+;18-,22-;17?,21-;;;;/m011..../s1
• InChIKey: BTXKHYIFVUJNGD-AGUMNSQQSA-N
• XLogP: 22.94
• TPSA: 255.48 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 24
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1801.13
LogP ≤ 5	22.94
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)ethanone;3-(cyclopentylmethyl)-1H-indole;(E)-N-hydroxy-3-[4-[1-[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]prop-2-enamide;methanol;methyl (E)-3-(4-acetylphenyl)prop-2-enoate;methyl (E)-3-[4-[(1S)-1-[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]prop-2-enoate;methyl (E)-3-[4-[(1R)-1-[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]prop-2-enoate?

The IUPAC name of 1-(4-bromophenyl)ethanone;3-(cyclopentylmethyl)-1H-indole;(E)-N-hydroxy-3-[4-[1-[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]prop-2-enamide;methanol;methyl (E)-3-(4-acetylphenyl)prop-2-enoate;methyl (E)-3-[4-[(1S)-1-[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]prop-2-enoate;methyl (E)-3-[4-[(1R)-1-[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]prop-2-enoate (CID 157460935) is 1-(4-bromophenyl)ethanone;3-(cyclopentylmethyl)-1H-indole;(E)-N-hydroxy-3-[4-[1-[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]prop-2-enamide;methanol;methyl (E)-3-(4-acetylphenyl)prop-2-enoate;methyl (E)-3-[4-[(1S)-1-[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]prop-2-enoate;methyl (E)-3-[4-[(1R)-1-[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]prop-2-enoate.

What is the SMILES notation for 1-(4-bromophenyl)ethanone;3-(cyclopentylmethyl)-1H-indole;(E)-N-hydroxy-3-[4-[1-[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]prop-2-enamide;methanol;methyl (E)-3-(4-acetylphenyl)prop-2-enoate;methyl (E)-3-[4-[(1S)-1-[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]prop-2-enoate;methyl (E)-3-[4-[(1R)-1-[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]prop-2-enoate?

The canonical SMILES for 1-(4-bromophenyl)ethanone;3-(cyclopentylmethyl)-1H-indole;(E)-N-hydroxy-3-[4-[1-[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]prop-2-enamide;methanol;methyl (E)-3-(4-acetylphenyl)prop-2-enoate;methyl (E)-3-[4-[(1S)-1-[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]prop-2-enoate;methyl (E)-3-[4-[(1R)-1-[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]prop-2-enoate is CC(=O)c1ccc(Br)cc1.CC(c1ccc(/C=C/C(=O)NO)cc1)N1CCC[C@@H]1Cc1c[nH]c2ccccc12.CO.COC(=O)/C=C/c1ccc(C(C)=O)cc1.COC(=O)/C=C/c1ccc([C@@H](C)N2CCC[C@@H]2Cc2c[nH]c3ccccc23)cc1.COC(=O)/C=C/c1ccc([C@H](C)N2CCC[C@@H]2Cc2c[nH]c3ccccc23)cc1.c1ccc2c(CC3CCCC3)c[nH]c2c1.

What is the InChIKey of 1-(4-bromophenyl)ethanone;3-(cyclopentylmethyl)-1H-indole;(E)-N-hydroxy-3-[4-[1-[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]prop-2-enamide;methanol;methyl (E)-3-(4-acetylphenyl)prop-2-enoate;methyl (E)-3-[4-[(1S)-1-[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]prop-2-enoate;methyl (E)-3-[4-[(1R)-1-[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]prop-2-enoate?

The InChIKey is BTXKHYIFVUJNGD-AGUMNSQQSA-N. The full InChI is InChI=1S/2C25H28N2O2.C24H27N3O2.C14H17N.C12H12O3.C8H7BrO.CH4O/c2*1-18(20-12-9-19(10-13-20)11-14-25(28)29-2)27-15-5-6-22(27)16-21-17-26-24-8-4-3-7-23(21)24;1-17(19-11-8-18(9-12-19)10-13-24(28)26-29)27-14-4-5-21(27)15-20-16-25-23-7-3-2-6-22(20)23;1-2-6-11(5-1)9-12-10-15-14-8-4-3-7-13(12)14;1-9(13)11-6-3-10(4-7-11)5-8-12(14)15-2;1-6(10)7-2-4-8(9)5-3-7;1-2/h2*3-4,7-14,17-18,22,26H,5-6,15-16H2,1-2H3;2-3,6-13,16-17,21,25,29H,4-5,14-15H2,1H3,(H,26,28);3-4,7-8,10-11,15H,1-2,5-6,9H2;3-8H,1-2H3;2-5H,1H3;2H,1H3/b2*14-11+;13-10+;;8-5+;;/t18-,22+;18-,22-;17?,21-;;;;/m011..../s1.

What are the key properties of 1-(4-bromophenyl)ethanone;3-(cyclopentylmethyl)-1H-indole;(E)-N-hydroxy-3-[4-[1-[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]prop-2-enamide;methanol;methyl (E)-3-(4-acetylphenyl)prop-2-enoate;methyl (E)-3-[4-[(1S)-1-[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]prop-2-enoate;methyl (E)-3-[4-[(1R)-1-[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]prop-2-enoate?

1-(4-bromophenyl)ethanone;3-(cyclopentylmethyl)-1H-indole;(E)-N-hydroxy-3-[4-[1-[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]prop-2-enamide;methanol;methyl (E)-3-(4-acetylphenyl)prop-2-enoate;methyl (E)-3-[4-[(1S)-1-[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]prop-2-enoate;methyl (E)-3-[4-[(1R)-1-[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]prop-2-enoate has a molecular weight of 1801.13 g/mol, XLogP of 22.94, 24 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-bromophenyl)ethanone;3-(cyclopentylmethyl)-1H-indole;(E)-N-hydroxy-3-[4-[1-[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]prop-2-enamide;methanol;methyl (E)-3-(4-acetylphenyl)prop-2-enoate;methyl (E)-3-[4-[(1S)-1-[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]prop-2-enoate;methyl (E)-3-[4-[(1R)-1-[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]prop-2-enoate is sourced from PubChem (CID 157460935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).