1-[[4-[2-(hydroxymethyl)phenyl]phenyl]methyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]indole-5-carboxamide

C31H27N3O4 — CID 50930772

IUPAC1-[[4-[2-(hydroxymethyl)phenyl]phenyl]methyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]indole-5-carboxamide
SMILESC[C@H](NC(=O)c1ccc2c(ccn2Cc2ccc(-c3ccccc3CO)cc2)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C31H27N3O4/c1-21(23-10-13-28(14-11-23)34(37)38)32-31(36)26-12-15-30-25(18-26)16-17-33(30)19-22-6-8-24(9-7-22)29-5-3-2-4-27(29)20-35/h2-18,21,35H,19-20H2,1H3,(H,32,36)/t21-/m0/s1
InChIKeyOQIYXXCSUQXQKX-NRFANRHFSA-N
MW505.57 g/mol
LogP6.25
Rot. Bonds8

About 1-[[4-[2-(hydroxymethyl)phenyl]phenyl]methyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]indole-5-carboxamide

1-[[4-[2-(hydroxymethyl)phenyl]phenyl]methyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]indole-5-carboxamide (PubChem CID 50930772) has the molecular formula C31H27N3O4 and a molecular weight of 505.57 g/mol. Its IUPAC name is 1-[[4-[2-(hydroxymethyl)phenyl]phenyl]methyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]indole-5-carboxamide.

Molecular Properties

Compound Name1-[[4-[2-(hydroxymethyl)phenyl]phenyl]methyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]indole-5-carboxamide
PubChem CID50930772
Molecular FormulaC31H27N3O4
Molecular Weight505.57 g/mol
Exact Mass505.20
IUPAC Name1-[[4-[2-(hydroxymethyl)phenyl]phenyl]methyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]indole-5-carboxamide
SMILESC[C@H](NC(=O)c1ccc2c(ccn2Cc2ccc(-c3ccccc3CO)cc2)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C31H27N3O4/c1-21(23-10-13-28(14-11-23)34(37)38)32-31(36)26-12-15-30-25(18-26)16-17-33(30)19-22-6-8-24(9-7-22)29-5-3-2-4-27(29)20-35/h2-18,21,35H,19-20H2,1H3,(H,32,36)/t21-/m0/s1
InChIKeyOQIYXXCSUQXQKX-NRFANRHFSA-N
XLogP6.25
TPSA97.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.57
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[2-(hydroxymethyl)phenyl]phenyl]methyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]indole-5-carboxamide?
The IUPAC name of 1-[[4-[2-(hydroxymethyl)phenyl]phenyl]methyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]indole-5-carboxamide (CID 50930772) is 1-[[4-[2-(hydroxymethyl)phenyl]phenyl]methyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]indole-5-carboxamide.
What is the SMILES notation for 1-[[4-[2-(hydroxymethyl)phenyl]phenyl]methyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]indole-5-carboxamide?
The canonical SMILES for 1-[[4-[2-(hydroxymethyl)phenyl]phenyl]methyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]indole-5-carboxamide is C[C@H](NC(=O)c1ccc2c(ccn2Cc2ccc(-c3ccccc3CO)cc2)c1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[[4-[2-(hydroxymethyl)phenyl]phenyl]methyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]indole-5-carboxamide?
The InChIKey is OQIYXXCSUQXQKX-NRFANRHFSA-N. The full InChI is InChI=1S/C31H27N3O4/c1-21(23-10-13-28(14-11-23)34(37)38)32-31(36)26-12-15-30-25(18-26)16-17-33(30)19-22-6-8-24(9-7-22)29-5-3-2-4-27(29)20-35/h2-18,21,35H,19-20H2,1H3,(H,32,36)/t21-/m0/s1.
What are the key properties of 1-[[4-[2-(hydroxymethyl)phenyl]phenyl]methyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]indole-5-carboxamide?
1-[[4-[2-(hydroxymethyl)phenyl]phenyl]methyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]indole-5-carboxamide has a molecular weight of 505.57 g/mol, XLogP of 6.25, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[2-(hydroxymethyl)phenyl]phenyl]methyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]indole-5-carboxamide is sourced from PubChem (CID 50930772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).