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

C33H29N3O5 — CID 71074718

IUPAC3-[2-[[2,3-dimethyl-5-[1-(4-nitrophenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1c(C)n(Cc2ccccc2-c2cccc(C(=O)O)c2)c2ccc(C(=O)NC(C)c3ccc([N+](=O)[O-])cc3)cc12
InChIInChI=1S/C33H29N3O5/c1-20-22(3)35(19-27-7-4-5-10-29(27)24-8-6-9-26(17-24)33(38)39)31-16-13-25(18-30(20)31)32(37)34-21(2)23-11-14-28(15-12-23)36(40)41/h4-18,21H,19H2,1-3H3,(H,34,37)(H,38,39)
InChIKeyJXLAMCUTTNKCOO-UHFFFAOYSA-N
MW547.61 g/mol
LogP7.07
Rot. Bonds8

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

3-[2-[[2,3-dimethyl-5-[1-(4-nitrophenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 71074718) has the molecular formula C33H29N3O5 and a molecular weight of 547.61 g/mol. Its IUPAC name is 3-[2-[[2,3-dimethyl-5-[1-(4-nitrophenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[[2,3-dimethyl-5-[1-(4-nitrophenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
PubChem CID71074718
Molecular FormulaC33H29N3O5
Molecular Weight547.61 g/mol
Exact Mass547.21
IUPAC Name3-[2-[[2,3-dimethyl-5-[1-(4-nitrophenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1c(C)n(Cc2ccccc2-c2cccc(C(=O)O)c2)c2ccc(C(=O)NC(C)c3ccc([N+](=O)[O-])cc3)cc12
InChIInChI=1S/C33H29N3O5/c1-20-22(3)35(19-27-7-4-5-10-29(27)24-8-6-9-26(17-24)33(38)39)31-16-13-25(18-30(20)31)32(37)34-21(2)23-11-14-28(15-12-23)36(40)41/h4-18,21H,19H2,1-3H3,(H,34,37)(H,38,39)
InChIKeyJXLAMCUTTNKCOO-UHFFFAOYSA-N
XLogP7.07
TPSA114.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.61
LogP ≤ 57.07
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 3-[2-[[2,3-dimethyl-5-[1-(4-nitrophenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 3-[2-[[2,3-dimethyl-5-[1-(4-nitrophenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid (CID 71074718) is 3-[2-[[2,3-dimethyl-5-[1-(4-nitrophenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 3-[2-[[2,3-dimethyl-5-[1-(4-nitrophenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 3-[2-[[2,3-dimethyl-5-[1-(4-nitrophenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid is Cc1c(C)n(Cc2ccccc2-c2cccc(C(=O)O)c2)c2ccc(C(=O)NC(C)c3ccc([N+](=O)[O-])cc3)cc12.
What is the InChIKey of 3-[2-[[2,3-dimethyl-5-[1-(4-nitrophenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is JXLAMCUTTNKCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N3O5/c1-20-22(3)35(19-27-7-4-5-10-29(27)24-8-6-9-26(17-24)33(38)39)31-16-13-25(18-30(20)31)32(37)34-21(2)23-11-14-28(15-12-23)36(40)41/h4-18,21H,19H2,1-3H3,(H,34,37)(H,38,39).
What are the key properties of 3-[2-[[2,3-dimethyl-5-[1-(4-nitrophenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
3-[2-[[2,3-dimethyl-5-[1-(4-nitrophenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 547.61 g/mol, XLogP of 7.07, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[2,3-dimethyl-5-[1-(4-nitrophenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 71074718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).