2-[4-[[2,3-dimethyl-5-[(2-nitrophenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid

C32H27N3O5 — CID 51049637

IUPAC2-[4-[[2,3-dimethyl-5-[(2-nitrophenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCc3ccccc3[N+](=O)[O-])cc12
InChIInChI=1S/C32H27N3O5/c1-20-21(2)34(19-22-11-13-23(14-12-22)26-8-4-5-9-27(26)32(37)38)30-16-15-24(17-28(20)30)31(36)33-18-25-7-3-6-10-29(25)35(39)40/h3-17H,18-19H2,1-2H3,(H,33,36)(H,37,38)
InChIKeyBCZRVDSWUCBXQS-UHFFFAOYSA-N
MW533.58 g/mol
LogP6.51
Rot. Bonds8

About 2-[4-[[2,3-dimethyl-5-[(2-nitrophenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[2,3-dimethyl-5-[(2-nitrophenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 51049637) has the molecular formula C32H27N3O5 and a molecular weight of 533.58 g/mol. Its IUPAC name is 2-[4-[[2,3-dimethyl-5-[(2-nitrophenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[2,3-dimethyl-5-[(2-nitrophenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
PubChem CID51049637
Molecular FormulaC32H27N3O5
Molecular Weight533.58 g/mol
Exact Mass533.20
IUPAC Name2-[4-[[2,3-dimethyl-5-[(2-nitrophenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCc3ccccc3[N+](=O)[O-])cc12
InChIInChI=1S/C32H27N3O5/c1-20-21(2)34(19-22-11-13-23(14-12-22)26-8-4-5-9-27(26)32(37)38)30-16-15-24(17-28(20)30)31(36)33-18-25-7-3-6-10-29(25)35(39)40/h3-17H,18-19H2,1-2H3,(H,33,36)(H,37,38)
InChIKeyBCZRVDSWUCBXQS-UHFFFAOYSA-N
XLogP6.51
TPSA114.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.58
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'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 2-[4-[[2,3-dimethyl-5-[(2-nitrophenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[2,3-dimethyl-5-[(2-nitrophenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid (CID 51049637) is 2-[4-[[2,3-dimethyl-5-[(2-nitrophenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[2,3-dimethyl-5-[(2-nitrophenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[2,3-dimethyl-5-[(2-nitrophenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid is Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCc3ccccc3[N+](=O)[O-])cc12.
What is the InChIKey of 2-[4-[[2,3-dimethyl-5-[(2-nitrophenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is BCZRVDSWUCBXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N3O5/c1-20-21(2)34(19-22-11-13-23(14-12-22)26-8-4-5-9-27(26)32(37)38)30-16-15-24(17-28(20)30)31(36)33-18-25-7-3-6-10-29(25)35(39)40/h3-17H,18-19H2,1-2H3,(H,33,36)(H,37,38).
What are the key properties of 2-[4-[[2,3-dimethyl-5-[(2-nitrophenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[2,3-dimethyl-5-[(2-nitrophenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 533.58 g/mol, XLogP of 6.51, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2,3-dimethyl-5-[(2-nitrophenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 51049637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).