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

C35H33N3O5 — CID 71091036

IUPAC4-[2-[[2,3-dimethyl-5-[1-(4-nitrophenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]-2-ethylbenzoic acid
SMILESCCc1cc(-c2ccccc2Cn2c(C)c(C)c3cc(C(=O)NC(C)c4ccc([N+](=O)[O-])cc4)ccc32)ccc1C(=O)O
InChIInChI=1S/C35H33N3O5/c1-5-24-18-26(12-16-31(24)35(40)41)30-9-7-6-8-28(30)20-37-23(4)21(2)32-19-27(13-17-33(32)37)34(39)36-22(3)25-10-14-29(15-11-25)38(42)43/h6-19,22H,5,20H2,1-4H3,(H,36,39)(H,40,41)
InChIKeyLWCWMYQHRPKDMI-UHFFFAOYSA-N
MW575.67 g/mol
LogP7.63
Rot. Bonds9

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

4-[2-[[2,3-dimethyl-5-[1-(4-nitrophenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]-2-ethylbenzoic acid (PubChem CID 71091036) has the molecular formula C35H33N3O5 and a molecular weight of 575.67 g/mol. Its IUPAC name is 4-[2-[[2,3-dimethyl-5-[1-(4-nitrophenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]-2-ethylbenzoic acid.

Molecular Properties

Compound Name4-[2-[[2,3-dimethyl-5-[1-(4-nitrophenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]-2-ethylbenzoic acid
PubChem CID71091036
Molecular FormulaC35H33N3O5
Molecular Weight575.67 g/mol
Exact Mass575.24
IUPAC Name4-[2-[[2,3-dimethyl-5-[1-(4-nitrophenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]-2-ethylbenzoic acid
SMILESCCc1cc(-c2ccccc2Cn2c(C)c(C)c3cc(C(=O)NC(C)c4ccc([N+](=O)[O-])cc4)ccc32)ccc1C(=O)O
InChIInChI=1S/C35H33N3O5/c1-5-24-18-26(12-16-31(24)35(40)41)30-9-7-6-8-28(30)20-37-23(4)21(2)32-19-27(13-17-33(32)37)34(39)36-22(3)25-10-14-29(15-11-25)38(42)43/h6-19,22H,5,20H2,1-4H3,(H,36,39)(H,40,41)
InChIKeyLWCWMYQHRPKDMI-UHFFFAOYSA-N
XLogP7.63
TPSA114.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.67
LogP ≤ 57.63
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 4-[2-[[2,3-dimethyl-5-[1-(4-nitrophenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]-2-ethylbenzoic acid?
The IUPAC name of 4-[2-[[2,3-dimethyl-5-[1-(4-nitrophenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]-2-ethylbenzoic acid (CID 71091036) is 4-[2-[[2,3-dimethyl-5-[1-(4-nitrophenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]-2-ethylbenzoic acid.
What is the SMILES notation for 4-[2-[[2,3-dimethyl-5-[1-(4-nitrophenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]-2-ethylbenzoic acid?
The canonical SMILES for 4-[2-[[2,3-dimethyl-5-[1-(4-nitrophenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]-2-ethylbenzoic acid is CCc1cc(-c2ccccc2Cn2c(C)c(C)c3cc(C(=O)NC(C)c4ccc([N+](=O)[O-])cc4)ccc32)ccc1C(=O)O.
What is the InChIKey of 4-[2-[[2,3-dimethyl-5-[1-(4-nitrophenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]-2-ethylbenzoic acid?
The InChIKey is LWCWMYQHRPKDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N3O5/c1-5-24-18-26(12-16-31(24)35(40)41)30-9-7-6-8-28(30)20-37-23(4)21(2)32-19-27(13-17-33(32)37)34(39)36-22(3)25-10-14-29(15-11-25)38(42)43/h6-19,22H,5,20H2,1-4H3,(H,36,39)(H,40,41).
What are the key properties of 4-[2-[[2,3-dimethyl-5-[1-(4-nitrophenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]-2-ethylbenzoic acid?
4-[2-[[2,3-dimethyl-5-[1-(4-nitrophenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]-2-ethylbenzoic acid has a molecular weight of 575.67 g/mol, XLogP of 7.63, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2,3-dimethyl-5-[1-(4-nitrophenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]-2-ethylbenzoic acid is sourced from PubChem (CID 71091036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).