2-[(1-benzyl-5-methoxyindol-3-yl)methylamino]-2-phenylacetic acid

C25H24N2O3 — CID 19796681

IUPAC2-[(1-benzyl-5-methoxyindol-3-yl)methylamino]-2-phenylacetic acid
SMILESCOc1ccc2c(c1)c(CNC(C(=O)O)c1ccccc1)cn2Cc1ccccc1
InChIInChI=1S/C25H24N2O3/c1-30-21-12-13-23-22(14-21)20(17-27(23)16-18-8-4-2-5-9-18)15-26-24(25(28)29)19-10-6-3-7-11-19/h2-14,17,24,26H,15-16H2,1H3,(H,28,29)
InChIKeyWUJHMXRBUWVFSK-UHFFFAOYSA-N
MW400.48 g/mol
LogP4.61
Rot. Bonds8

About 2-[(1-benzyl-5-methoxyindol-3-yl)methylamino]-2-phenylacetic acid

2-[(1-benzyl-5-methoxyindol-3-yl)methylamino]-2-phenylacetic acid (PubChem CID 19796681) has the molecular formula C25H24N2O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is 2-[(1-benzyl-5-methoxyindol-3-yl)methylamino]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[(1-benzyl-5-methoxyindol-3-yl)methylamino]-2-phenylacetic acid
PubChem CID19796681
Molecular FormulaC25H24N2O3
Molecular Weight400.48 g/mol
Exact Mass400.18
IUPAC Name2-[(1-benzyl-5-methoxyindol-3-yl)methylamino]-2-phenylacetic acid
SMILESCOc1ccc2c(c1)c(CNC(C(=O)O)c1ccccc1)cn2Cc1ccccc1
InChIInChI=1S/C25H24N2O3/c1-30-21-12-13-23-22(14-21)20(17-27(23)16-18-8-4-2-5-9-18)15-26-24(25(28)29)19-10-6-3-7-11-19/h2-14,17,24,26H,15-16H2,1H3,(H,28,29)
InChIKeyWUJHMXRBUWVFSK-UHFFFAOYSA-N
XLogP4.61
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(1-benzyl-5-methoxyindol-3-yl)acetate
CID 10859841
benzyl 2-(1-benzyl-5-methoxyindol-3-yl)acetate
CID 10667803
(2R)-2-(benzylamino)-2-(4-methoxyphenyl)acetic acid
CID 10612160
methyl 2-[(1-benzylindol-3-yl)methylamino]-2-[3-(trifluoromethyl)phenyl]acetate
CID 57248001
(1-benzyl-5-methoxyindol-3-yl) acetate
CID 50941305
N-[1-[5-methoxy-1-(2-phenylethyl)indol-3-yl]propan-2-yl]propanamide
CID 10248227
3-(1-benzylindol-3-yl)-N-[(2,5-dimethoxyphenyl)methyl]propanamide
CID 4616420
N-[2-[5-methoxy-1-(2-phenylethyl)indol-3-yl]ethyl]propanamide
CID 10926166
2-[5-methoxy-1-[[3-(trifluoromethoxy)phenyl]methyl]indol-3-yl]acetic acid
CID 67243201
2-[1-[(3-methoxyphenyl)methyl]indol-3-yl]acetic acid
CID 43825861
(2S)-2-amino-3-[1-[(3-methoxyphenyl)methyl]indol-3-yl]propanoic acid
CID 91073519
1-benzyl-N-[(2,4-dimethoxyphenyl)methyl]indole-3-carboxamide
CID 11718287

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzyl-5-methoxyindol-3-yl)methylamino]-2-phenylacetic acid?
The IUPAC name of 2-[(1-benzyl-5-methoxyindol-3-yl)methylamino]-2-phenylacetic acid (CID 19796681) is 2-[(1-benzyl-5-methoxyindol-3-yl)methylamino]-2-phenylacetic acid.
What is the SMILES notation for 2-[(1-benzyl-5-methoxyindol-3-yl)methylamino]-2-phenylacetic acid?
The canonical SMILES for 2-[(1-benzyl-5-methoxyindol-3-yl)methylamino]-2-phenylacetic acid is COc1ccc2c(c1)c(CNC(C(=O)O)c1ccccc1)cn2Cc1ccccc1.
What is the InChIKey of 2-[(1-benzyl-5-methoxyindol-3-yl)methylamino]-2-phenylacetic acid?
The InChIKey is WUJHMXRBUWVFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O3/c1-30-21-12-13-23-22(14-21)20(17-27(23)16-18-8-4-2-5-9-18)15-26-24(25(28)29)19-10-6-3-7-11-19/h2-14,17,24,26H,15-16H2,1H3,(H,28,29).
What are the key properties of 2-[(1-benzyl-5-methoxyindol-3-yl)methylamino]-2-phenylacetic acid?
2-[(1-benzyl-5-methoxyindol-3-yl)methylamino]-2-phenylacetic acid has a molecular weight of 400.48 g/mol, XLogP of 4.61, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzyl-5-methoxyindol-3-yl)methylamino]-2-phenylacetic acid is sourced from PubChem (CID 19796681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).