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

C62H74BrN3O7 — CID 123945200

IUPAC1-(4-bromophenyl)ethanone;3-(cyclopentylmethyl)-1H-indole;ethane;methanol;methyl (E)-3-(4-acetylphenyl)prop-2-enoate;methyl (E)-3-[4-[(1R)-1-[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]prop-2-enoate
SMILESCC.CC(=O)c1ccc(Br)cc1.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.c1ccc2c(CC3CCCC3)c[nH]c2c1
InChIInChI=1S/C25H28N2O2.C14H17N.C12H12O3.C8H7BrO.C2H6.CH4O/c1-18(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;1-2-6-11(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;2*1-2/h3-4,7-14,17-18,22,26H,5-6,15-16H2,1-2H3;3-4,7-8,10-11,15H,1-2,5-6,9H2;3-8H,1-2H3;2-5H,1H3;1-2H3;2H,1H3/b14-11+;;8-5+;;;/t18-,22-;;;;;/m1...../s1
InChIKeyJYPDJGVMNIIKPD-VYYOCNPTSA-N
MW1053.19 g/mol
LogP14.38
Rot. Bonds12

About 1-(4-bromophenyl)ethanone;3-(cyclopentylmethyl)-1H-indole;ethane;methanol;methyl (E)-3-(4-acetylphenyl)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;ethane;methanol;methyl (E)-3-(4-acetylphenyl)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 123945200) has the molecular formula C62H74BrN3O7 and a molecular weight of 1053.19 g/mol. Its IUPAC name is 1-(4-bromophenyl)ethanone;3-(cyclopentylmethyl)-1H-indole;ethane;methanol;methyl (E)-3-(4-acetylphenyl)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 Name1-(4-bromophenyl)ethanone;3-(cyclopentylmethyl)-1H-indole;ethane;methanol;methyl (E)-3-(4-acetylphenyl)prop-2-enoate;methyl (E)-3-[4-[(1R)-1-[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]prop-2-enoate
PubChem CID123945200
Molecular FormulaC62H74BrN3O7
Molecular Weight1053.19 g/mol
Exact Mass1051.47
IUPAC Name1-(4-bromophenyl)ethanone;3-(cyclopentylmethyl)-1H-indole;ethane;methanol;methyl (E)-3-(4-acetylphenyl)prop-2-enoate;methyl (E)-3-[4-[(1R)-1-[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]prop-2-enoate
SMILESCC.CC(=O)c1ccc(Br)cc1.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.c1ccc2c(CC3CCCC3)c[nH]c2c1
InChIInChI=1S/C25H28N2O2.C14H17N.C12H12O3.C8H7BrO.C2H6.CH4O/c1-18(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;1-2-6-11(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;2*1-2/h3-4,7-14,17-18,22,26H,5-6,15-16H2,1-2H3;3-4,7-8,10-11,15H,1-2,5-6,9H2;3-8H,1-2H3;2-5H,1H3;1-2H3;2H,1H3/b14-11+;;8-5+;;;/t18-,22-;;;;;/m1...../s1
InChIKeyJYPDJGVMNIIKPD-VYYOCNPTSA-N
XLogP14.38
TPSA141.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001053.19
LogP ≤ 514.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-(4-bromophenyl)ethanone;3-(cyclopentylmethyl)-1H-indole;ethane;methanol;methyl (E)-3-(4-acetylphenyl)prop-2-enoate;methyl (E)-3-[4-[(1R)-1-[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]prop-2-enoate with MolForge

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Related Compounds

methyl 3-[4-[(1R)-1-[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]prop-2-enoate
CID 66584527
N-hydroxy-3-[4-[(1R)-1-[2-[(2-methyl-1H-indol-3-yl)methyl]pyrrolidin-1-yl]ethyl]phenyl]prop-2-enamide
CID 172995437
N-hydroxy-3-[4-[[(2S)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enamide
CID 123731300
3-[3-fluoro-4-[[(2S)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 123585685
methyl (E)-3-[4-[[3-(1H-indol-3-yl)piperidin-1-yl]methyl]phenyl]prop-2-enoate
CID 46198003
benzyl (2R)-2-[[5-[(E)-3-hydroxy-3,4-dimethylpent-1-enyl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate
CID 22870274
N-[3-[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-yl]prop-2-enyl]benzamide
CID 57122528
[2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]-phenylmethanone
CID 113086415
methyl 3-[5-[2-(1H-indol-3-yl)ethylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate
CID 76838115
methyl 3-(4-bromophenyl)prop-2-enoate
CID 816773
methyl (E)-3-[4-[[2-(1H-indol-3-yl)ethyl-(oxan-4-yl)amino]methyl]phenyl]prop-2-enoate
CID 11122616
4-[[2-(1H-indol-3-yl)ethyl-[5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]methyl]-1H-pyrrole-2-carboxylic acid
CID 58614522

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)ethanone;3-(cyclopentylmethyl)-1H-indole;ethane;methanol;methyl (E)-3-(4-acetylphenyl)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;ethane;methanol;methyl (E)-3-(4-acetylphenyl)prop-2-enoate;methyl (E)-3-[4-[(1R)-1-[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]prop-2-enoate (CID 123945200) is 1-(4-bromophenyl)ethanone;3-(cyclopentylmethyl)-1H-indole;ethane;methanol;methyl (E)-3-(4-acetylphenyl)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;ethane;methanol;methyl (E)-3-(4-acetylphenyl)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;ethane;methanol;methyl (E)-3-(4-acetylphenyl)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.CC(=O)c1ccc(Br)cc1.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.c1ccc2c(CC3CCCC3)c[nH]c2c1.
What is the InChIKey of 1-(4-bromophenyl)ethanone;3-(cyclopentylmethyl)-1H-indole;ethane;methanol;methyl (E)-3-(4-acetylphenyl)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 JYPDJGVMNIIKPD-VYYOCNPTSA-N. The full InChI is InChI=1S/C25H28N2O2.C14H17N.C12H12O3.C8H7BrO.C2H6.CH4O/c1-18(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;1-2-6-11(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;2*1-2/h3-4,7-14,17-18,22,26H,5-6,15-16H2,1-2H3;3-4,7-8,10-11,15H,1-2,5-6,9H2;3-8H,1-2H3;2-5H,1H3;1-2H3;2H,1H3/b14-11+;;8-5+;;;/t18-,22-;;;;;/m1...../s1.
What are the key properties of 1-(4-bromophenyl)ethanone;3-(cyclopentylmethyl)-1H-indole;ethane;methanol;methyl (E)-3-(4-acetylphenyl)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;ethane;methanol;methyl (E)-3-(4-acetylphenyl)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 1053.19 g/mol, XLogP of 14.38, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)ethanone;3-(cyclopentylmethyl)-1H-indole;ethane;methanol;methyl (E)-3-(4-acetylphenyl)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 123945200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).