(Z)-2-[2-(1-benzylindol-3-yl)ethyl]-5-phenylpent-4-enoic acid

C28H27NO2 — CID 67189930

IUPAC(Z)-2-[2-(1-benzylindol-3-yl)ethyl]-5-phenylpent-4-enoic acid
SMILESO=C(O)C(C/C=C\c1ccccc1)CCc1cn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C28H27NO2/c30-28(31)24(15-9-14-22-10-3-1-4-11-22)18-19-25-21-29(20-23-12-5-2-6-13-23)27-17-8-7-16-26(25)27/h1-14,16-17,21,24H,15,18-20H2,(H,30,31)/b14-9-
InChIKeyRJRAIYPNGGZYRJ-ZROIWOOFSA-N
MW409.53 g/mol
LogP6.43
Rot. Bonds9

About (Z)-2-[2-(1-benzylindol-3-yl)ethyl]-5-phenylpent-4-enoic acid

(Z)-2-[2-(1-benzylindol-3-yl)ethyl]-5-phenylpent-4-enoic acid (PubChem CID 67189930) has the molecular formula C28H27NO2 and a molecular weight of 409.53 g/mol. Its IUPAC name is (Z)-2-[2-(1-benzylindol-3-yl)ethyl]-5-phenylpent-4-enoic acid.

Molecular Properties

Compound Name(Z)-2-[2-(1-benzylindol-3-yl)ethyl]-5-phenylpent-4-enoic acid
PubChem CID67189930
Molecular FormulaC28H27NO2
Molecular Weight409.53 g/mol
Exact Mass409.20
IUPAC Name(Z)-2-[2-(1-benzylindol-3-yl)ethyl]-5-phenylpent-4-enoic acid
SMILESO=C(O)C(C/C=C\c1ccccc1)CCc1cn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C28H27NO2/c30-28(31)24(15-9-14-22-10-3-1-4-11-22)18-19-25-21-29(20-23-12-5-2-6-13-23)27-17-8-7-16-26(25)27/h1-14,16-17,21,24H,15,18-20H2,(H,30,31)/b14-9-
InChIKeyRJRAIYPNGGZYRJ-ZROIWOOFSA-N
XLogP6.43
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.53
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1-benzylindol-3-yl)ethanol
CID 13134935
1-benzyl-3-but-3-enylindole
CID 174396068
(E)-5-phenyl-2-[2-(4-phenylmethoxyphenyl)ethyl]pent-4-enoic acid
CID 68653712
methyl N-[2-(1-benzylindol-3-yl)ethyl]carbamate
CID 135031870
2-(1-benzyl-4-oxoquinolin-3-yl)acetic acid
CID 45275194
1-(1-benzylindol-3-yl)-4-ethylsulfinylpentan-3-one
CID 71397780
2-(1-benzylindol-3-yl)-N-methylacetamide
CID 13010553
N-[(1R)-1-(4-chlorophenyl)ethyl]-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-methylpropanamide
CID 155965116
methyl 2-amino-3-(1-benzylindol-3-yl)propanoate
CID 14659443
2-[1-(pyridin-4-ylmethyl)indol-3-yl]acetic acid
CID 22071716
4-[(1E,6E)-7-(1-benzylindol-3-yl)hepta-1,6-dienyl]phenol
CID 141206108
(2S)-2-amino-3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]propanoic acid
CID 68815263

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[2-(1-benzylindol-3-yl)ethyl]-5-phenylpent-4-enoic acid?
The IUPAC name of (Z)-2-[2-(1-benzylindol-3-yl)ethyl]-5-phenylpent-4-enoic acid (CID 67189930) is (Z)-2-[2-(1-benzylindol-3-yl)ethyl]-5-phenylpent-4-enoic acid.
What is the SMILES notation for (Z)-2-[2-(1-benzylindol-3-yl)ethyl]-5-phenylpent-4-enoic acid?
The canonical SMILES for (Z)-2-[2-(1-benzylindol-3-yl)ethyl]-5-phenylpent-4-enoic acid is O=C(O)C(C/C=C\c1ccccc1)CCc1cn(Cc2ccccc2)c2ccccc12.
What is the InChIKey of (Z)-2-[2-(1-benzylindol-3-yl)ethyl]-5-phenylpent-4-enoic acid?
The InChIKey is RJRAIYPNGGZYRJ-ZROIWOOFSA-N. The full InChI is InChI=1S/C28H27NO2/c30-28(31)24(15-9-14-22-10-3-1-4-11-22)18-19-25-21-29(20-23-12-5-2-6-13-23)27-17-8-7-16-26(25)27/h1-14,16-17,21,24H,15,18-20H2,(H,30,31)/b14-9-.
What are the key properties of (Z)-2-[2-(1-benzylindol-3-yl)ethyl]-5-phenylpent-4-enoic acid?
(Z)-2-[2-(1-benzylindol-3-yl)ethyl]-5-phenylpent-4-enoic acid has a molecular weight of 409.53 g/mol, XLogP of 6.43, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[2-(1-benzylindol-3-yl)ethyl]-5-phenylpent-4-enoic acid is sourced from PubChem (CID 67189930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).