3-[1-[(4-chlorophenyl)methyl]-3-methyl-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid

C31H29ClN2O3 — CID 18947582

IUPAC3-[1-[(4-chlorophenyl)methyl]-3-methyl-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid
SMILESCc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccc4ccccc4n3)cc12
InChIInChI=1S/C31H29ClN2O3/c1-20-26-16-25(37-19-24-13-10-22-6-4-5-7-27(22)33-24)14-15-28(26)34(18-21-8-11-23(32)12-9-21)29(20)17-31(2,3)30(35)36/h4-16H,17-19H2,1-3H3,(H,35,36)
InChIKeyIAPHVWDHXFWFFG-UHFFFAOYSA-N
MW513.04 g/mol
LogP7.43
Rot. Bonds8

About 3-[1-[(4-chlorophenyl)methyl]-3-methyl-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid

3-[1-[(4-chlorophenyl)methyl]-3-methyl-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 18947582) has the molecular formula C31H29ClN2O3 and a molecular weight of 513.04 g/mol. Its IUPAC name is 3-[1-[(4-chlorophenyl)methyl]-3-methyl-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[1-[(4-chlorophenyl)methyl]-3-methyl-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid
PubChem CID18947582
Molecular FormulaC31H29ClN2O3
Molecular Weight513.04 g/mol
Exact Mass512.19
IUPAC Name3-[1-[(4-chlorophenyl)methyl]-3-methyl-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid
SMILESCc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccc4ccccc4n3)cc12
InChIInChI=1S/C31H29ClN2O3/c1-20-26-16-25(37-19-24-13-10-22-6-4-5-7-27(22)33-24)14-15-28(26)34(18-21-8-11-23(32)12-9-21)29(20)17-31(2,3)30(35)36/h4-16H,17-19H2,1-3H3,(H,35,36)
InChIKeyIAPHVWDHXFWFFG-UHFFFAOYSA-N
XLogP7.43
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.04
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-[1-[(4-chlorophenyl)methyl]-3-methyl-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[1-[(4-chlorophenyl)methyl]-3-methyl-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid (CID 18947582) is 3-[1-[(4-chlorophenyl)methyl]-3-methyl-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[1-[(4-chlorophenyl)methyl]-3-methyl-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[1-[(4-chlorophenyl)methyl]-3-methyl-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid is Cc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccc4ccccc4n3)cc12.
What is the InChIKey of 3-[1-[(4-chlorophenyl)methyl]-3-methyl-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid?
The InChIKey is IAPHVWDHXFWFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClN2O3/c1-20-26-16-25(37-19-24-13-10-22-6-4-5-7-27(22)33-24)14-15-28(26)34(18-21-8-11-23(32)12-9-21)29(20)17-31(2,3)30(35)36/h4-16H,17-19H2,1-3H3,(H,35,36).
What are the key properties of 3-[1-[(4-chlorophenyl)methyl]-3-methyl-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid?
3-[1-[(4-chlorophenyl)methyl]-3-methyl-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 513.04 g/mol, XLogP of 7.43, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4-chlorophenyl)methyl]-3-methyl-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 18947582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).