1-[4-[[2,3-dimethyl-5-[1-(4-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]cyclopropane-1-carboxylic acid

C33H36N2O3 — CID 71075415

IUPAC1-[4-[[2,3-dimethyl-5-[1-(4-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1c(C)n(Cc2ccc(C3(C(=O)O)CC3)cc2)c2ccc(C(=O)NC(C)c3ccc(C(C)C)cc3)cc12
InChIInChI=1S/C33H36N2O3/c1-20(2)25-8-10-26(11-9-25)22(4)34-31(36)27-12-15-30-29(18-27)21(3)23(5)35(30)19-24-6-13-28(14-7-24)33(16-17-33)32(37)38/h6-15,18,20,22H,16-17,19H2,1-5H3,(H,34,36)(H,37,38)
InChIKeyPXZRJMBINJHXGS-UHFFFAOYSA-N
MW508.66 g/mol
LogP7.04
Rot. Bonds8

About 1-[4-[[2,3-dimethyl-5-[1-(4-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[[2,3-dimethyl-5-[1-(4-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 71075415) has the molecular formula C33H36N2O3 and a molecular weight of 508.66 g/mol. Its IUPAC name is 1-[4-[[2,3-dimethyl-5-[1-(4-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[[2,3-dimethyl-5-[1-(4-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID71075415
Molecular FormulaC33H36N2O3
Molecular Weight508.66 g/mol
Exact Mass508.27
IUPAC Name1-[4-[[2,3-dimethyl-5-[1-(4-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1c(C)n(Cc2ccc(C3(C(=O)O)CC3)cc2)c2ccc(C(=O)NC(C)c3ccc(C(C)C)cc3)cc12
InChIInChI=1S/C33H36N2O3/c1-20(2)25-8-10-26(11-9-25)22(4)34-31(36)27-12-15-30-29(18-27)21(3)23(5)35(30)19-24-6-13-28(14-7-24)33(16-17-33)32(37)38/h6-15,18,20,22H,16-17,19H2,1-5H3,(H,34,36)(H,37,38)
InChIKeyPXZRJMBINJHXGS-UHFFFAOYSA-N
XLogP7.04
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.66
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2,3-dimethyl-5-[1-(4-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[[2,3-dimethyl-5-[1-(4-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]cyclopropane-1-carboxylic acid (CID 71075415) is 1-[4-[[2,3-dimethyl-5-[1-(4-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[[2,3-dimethyl-5-[1-(4-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[[2,3-dimethyl-5-[1-(4-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]cyclopropane-1-carboxylic acid is Cc1c(C)n(Cc2ccc(C3(C(=O)O)CC3)cc2)c2ccc(C(=O)NC(C)c3ccc(C(C)C)cc3)cc12.
What is the InChIKey of 1-[4-[[2,3-dimethyl-5-[1-(4-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is PXZRJMBINJHXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N2O3/c1-20(2)25-8-10-26(11-9-25)22(4)34-31(36)27-12-15-30-29(18-27)21(3)23(5)35(30)19-24-6-13-28(14-7-24)33(16-17-33)32(37)38/h6-15,18,20,22H,16-17,19H2,1-5H3,(H,34,36)(H,37,38).
What are the key properties of 1-[4-[[2,3-dimethyl-5-[1-(4-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[[2,3-dimethyl-5-[1-(4-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 508.66 g/mol, XLogP of 7.04, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2,3-dimethyl-5-[1-(4-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 71075415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).