2-[5-[[5-[(4-tert-butylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-chlorophenoxy]acetic acid

C31H33ClN2O4 — CID 164889292

IUPAC2-[5-[[5-[(4-tert-butylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-chlorophenoxy]acetic acid
SMILESCc1c(C)n(Cc2ccc(Cl)c(OCC(=O)O)c2)c2ccc(C(=O)NCc3ccc(C(C)(C)C)cc3)cc12
InChIInChI=1S/C31H33ClN2O4/c1-19-20(2)34(17-22-8-12-26(32)28(14-22)38-18-29(35)36)27-13-9-23(15-25(19)27)30(37)33-16-21-6-10-24(11-7-21)31(3,4)5/h6-15H,16-18H2,1-5H3,(H,33,37)(H,35,36)
InChIKeyQBNWQJLTDJWRLS-UHFFFAOYSA-N
MW533.07 g/mol
LogP6.65
Rot. Bonds8

About 2-[5-[[5-[(4-tert-butylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-chlorophenoxy]acetic acid

2-[5-[[5-[(4-tert-butylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-chlorophenoxy]acetic acid (PubChem CID 164889292) has the molecular formula C31H33ClN2O4 and a molecular weight of 533.07 g/mol. Its IUPAC name is 2-[5-[[5-[(4-tert-butylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-chlorophenoxy]acetic acid.

Molecular Properties

Compound Name2-[5-[[5-[(4-tert-butylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-chlorophenoxy]acetic acid
PubChem CID164889292
Molecular FormulaC31H33ClN2O4
Molecular Weight533.07 g/mol
Exact Mass532.21
IUPAC Name2-[5-[[5-[(4-tert-butylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-chlorophenoxy]acetic acid
SMILESCc1c(C)n(Cc2ccc(Cl)c(OCC(=O)O)c2)c2ccc(C(=O)NCc3ccc(C(C)(C)C)cc3)cc12
InChIInChI=1S/C31H33ClN2O4/c1-19-20(2)34(17-22-8-12-26(32)28(14-22)38-18-29(35)36)27-13-9-23(15-25(19)27)30(37)33-16-21-6-10-24(11-7-21)31(3,4)5/h6-15H,16-18H2,1-5H3,(H,33,37)(H,35,36)
InChIKeyQBNWQJLTDJWRLS-UHFFFAOYSA-N
XLogP6.65
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.07
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[5-[[5-[(4-tert-butylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-chlorophenoxy]acetic acid with MolForge

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Related Compounds

2-[5-[[6-[(4-tert-butylphenyl)methylcarbamoyl]-1,2-dimethylindol-3-yl]methyl]-2-chlorophenoxy]acetic acid
CID 171845727
2-[3-[[5-[(4-tert-butylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid
CID 144948569
methyl 2-[2-chloro-5-[[2,3-dimethyl-5-[(3-propan-2-ylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenoxy]acetate
CID 144948640
N,1-dibenzyl-2,3-dimethylindole-5-carboxamide
CID 20940123
2-[2-chloro-5-[[2,3-dimethyl-5-[(3-propan-2-ylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenoxy]-2-cyclopropylacetic acid
CID 144948500
methyl 2-[5-[[5-[1-(3-tert-butylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-chlorophenoxy]propanoate
CID 78008451
2,3-dimethyl-1-[[4-(2-methylphenyl)phenyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
CID 144948501
N-[(4-fluorophenyl)methyl]-2,3-dimethyl-1-[(3-methylphenyl)methyl]indole-5-carboxamide
CID 20876874
N-[(3-chlorophenyl)methyl]-2,3-dimethyl-1-[(3-methylphenyl)methyl]indole-5-carboxamide
CID 20888437
(2S)-2-[4-[[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid
CID 71479082
2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide;ethane
CID 144948514
2,3-dimethyl-1-[(3-methylphenyl)methyl]-N-[(4-propan-2-yloxyphenyl)methyl]indole-5-carboxamide
CID 20888433

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[5-[(4-tert-butylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-chlorophenoxy]acetic acid?
The IUPAC name of 2-[5-[[5-[(4-tert-butylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-chlorophenoxy]acetic acid (CID 164889292) is 2-[5-[[5-[(4-tert-butylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-chlorophenoxy]acetic acid.
What is the SMILES notation for 2-[5-[[5-[(4-tert-butylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-chlorophenoxy]acetic acid?
The canonical SMILES for 2-[5-[[5-[(4-tert-butylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-chlorophenoxy]acetic acid is Cc1c(C)n(Cc2ccc(Cl)c(OCC(=O)O)c2)c2ccc(C(=O)NCc3ccc(C(C)(C)C)cc3)cc12.
What is the InChIKey of 2-[5-[[5-[(4-tert-butylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-chlorophenoxy]acetic acid?
The InChIKey is QBNWQJLTDJWRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN2O4/c1-19-20(2)34(17-22-8-12-26(32)28(14-22)38-18-29(35)36)27-13-9-23(15-25(19)27)30(37)33-16-21-6-10-24(11-7-21)31(3,4)5/h6-15H,16-18H2,1-5H3,(H,33,37)(H,35,36).
What are the key properties of 2-[5-[[5-[(4-tert-butylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-chlorophenoxy]acetic acid?
2-[5-[[5-[(4-tert-butylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-chlorophenoxy]acetic acid has a molecular weight of 533.07 g/mol, XLogP of 6.65, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[5-[(4-tert-butylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-chlorophenoxy]acetic acid is sourced from PubChem (CID 164889292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).