2-[5-[[6-[(4-tert-butylphenyl)methylcarbamoyl]-1,2-dimethylindol-3-yl]methyl]-2-chlorophenoxy]acetic acid

C31H33ClN2O4 — CID 171845727

IUPAC2-[5-[[6-[(4-tert-butylphenyl)methylcarbamoyl]-1,2-dimethylindol-3-yl]methyl]-2-chlorophenoxy]acetic acid
SMILESCc1c(Cc2ccc(Cl)c(OCC(=O)O)c2)c2ccc(C(=O)NCc3ccc(C(C)(C)C)cc3)cc2n1C
InChIInChI=1S/C31H33ClN2O4/c1-19-25(14-21-8-13-26(32)28(15-21)38-18-29(35)36)24-12-9-22(16-27(24)34(19)5)30(37)33-17-20-6-10-23(11-7-20)31(2,3)4/h6-13,15-16H,14,17-18H2,1-5H3,(H,33,37)(H,35,36)
InChIKeyZKWHVXZLERLWPF-UHFFFAOYSA-N
MW533.07 g/mol
LogP6.42
Rot. Bonds8

About 2-[5-[[6-[(4-tert-butylphenyl)methylcarbamoyl]-1,2-dimethylindol-3-yl]methyl]-2-chlorophenoxy]acetic acid

2-[5-[[6-[(4-tert-butylphenyl)methylcarbamoyl]-1,2-dimethylindol-3-yl]methyl]-2-chlorophenoxy]acetic acid (PubChem CID 171845727) has the molecular formula C31H33ClN2O4 and a molecular weight of 533.07 g/mol. Its IUPAC name is 2-[5-[[6-[(4-tert-butylphenyl)methylcarbamoyl]-1,2-dimethylindol-3-yl]methyl]-2-chlorophenoxy]acetic acid.

Molecular Properties

Compound Name2-[5-[[6-[(4-tert-butylphenyl)methylcarbamoyl]-1,2-dimethylindol-3-yl]methyl]-2-chlorophenoxy]acetic acid
PubChem CID171845727
Molecular FormulaC31H33ClN2O4
Molecular Weight533.07 g/mol
Exact Mass532.21
IUPAC Name2-[5-[[6-[(4-tert-butylphenyl)methylcarbamoyl]-1,2-dimethylindol-3-yl]methyl]-2-chlorophenoxy]acetic acid
SMILESCc1c(Cc2ccc(Cl)c(OCC(=O)O)c2)c2ccc(C(=O)NCc3ccc(C(C)(C)C)cc3)cc2n1C
InChIInChI=1S/C31H33ClN2O4/c1-19-25(14-21-8-13-26(32)28(15-21)38-18-29(35)36)24-12-9-22(16-27(24)34(19)5)30(37)33-17-20-6-10-23(11-7-20)31(2,3)4/h6-13,15-16H,14,17-18H2,1-5H3,(H,33,37)(H,35,36)
InChIKeyZKWHVXZLERLWPF-UHFFFAOYSA-N
XLogP6.42
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 ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[5-[[5-[(4-tert-butylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-chlorophenoxy]acetic acid
CID 164889292
(2S)-2-[2-chloro-5-[[6-[[(1S)-1-(3-fluoro-5-methylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]propanoic acid
CID 175636141
2-[3-[[6-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenyl]-2-methylpropanoic acid
CID 171845470
methyl 2-[3-[[6-[(4-tert-butylphenyl)methylcarbamoyl]-1-(cyclobutylmethyl)-2-methylindol-3-yl]methyl]phenoxy]-2-methylpropanoate
CID 171845801
4-tert-butyl-N-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 8852512
N-[(1S)-1-(4-tert-butylphenyl)ethyl]-3-[(2-chloro-3-hydroxyphenyl)methyl]-1,2-dimethylindole-6-carboxamide
CID 171845438
N-[(4-tert-butylphenyl)methyl]-4-methylbenzamide
CID 97423443
4-tert-butyl-N-[(4-hydroxyphenyl)methyl]benzamide
CID 115577854
2-[3-[[1,2-dimethyl-6-[[(1S)-1-phenylethyl]carbamoyl]indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid
CID 175636426
4-[[(3-chloro-4-methoxybenzoyl)amino]methyl]benzoic acid
CID 17171911
4-[[[2-(4-tert-butylphenoxy)acetyl]amino]methyl]-N-methylbenzamide
CID 55575979
methyl 2-[2-chloro-5-[[2,3-dimethyl-5-[(3-propan-2-ylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenoxy]acetate
CID 144948640

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[6-[(4-tert-butylphenyl)methylcarbamoyl]-1,2-dimethylindol-3-yl]methyl]-2-chlorophenoxy]acetic acid?
The IUPAC name of 2-[5-[[6-[(4-tert-butylphenyl)methylcarbamoyl]-1,2-dimethylindol-3-yl]methyl]-2-chlorophenoxy]acetic acid (CID 171845727) is 2-[5-[[6-[(4-tert-butylphenyl)methylcarbamoyl]-1,2-dimethylindol-3-yl]methyl]-2-chlorophenoxy]acetic acid.
What is the SMILES notation for 2-[5-[[6-[(4-tert-butylphenyl)methylcarbamoyl]-1,2-dimethylindol-3-yl]methyl]-2-chlorophenoxy]acetic acid?
The canonical SMILES for 2-[5-[[6-[(4-tert-butylphenyl)methylcarbamoyl]-1,2-dimethylindol-3-yl]methyl]-2-chlorophenoxy]acetic acid is Cc1c(Cc2ccc(Cl)c(OCC(=O)O)c2)c2ccc(C(=O)NCc3ccc(C(C)(C)C)cc3)cc2n1C.
What is the InChIKey of 2-[5-[[6-[(4-tert-butylphenyl)methylcarbamoyl]-1,2-dimethylindol-3-yl]methyl]-2-chlorophenoxy]acetic acid?
The InChIKey is ZKWHVXZLERLWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN2O4/c1-19-25(14-21-8-13-26(32)28(15-21)38-18-29(35)36)24-12-9-22(16-27(24)34(19)5)30(37)33-17-20-6-10-23(11-7-20)31(2,3)4/h6-13,15-16H,14,17-18H2,1-5H3,(H,33,37)(H,35,36).
What are the key properties of 2-[5-[[6-[(4-tert-butylphenyl)methylcarbamoyl]-1,2-dimethylindol-3-yl]methyl]-2-chlorophenoxy]acetic acid?
2-[5-[[6-[(4-tert-butylphenyl)methylcarbamoyl]-1,2-dimethylindol-3-yl]methyl]-2-chlorophenoxy]acetic acid has a molecular weight of 533.07 g/mol, XLogP of 6.42, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[6-[(4-tert-butylphenyl)methylcarbamoyl]-1,2-dimethylindol-3-yl]methyl]-2-chlorophenoxy]acetic acid is sourced from PubChem (CID 171845727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).