2-[4-[[6-[[(1S)-1-(4-butylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid

C34H40N2O4 — CID 171845447

IUPAC2-[4-[[6-[[(1S)-1-(4-butylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid
SMILESCCCCc1ccc([C@H](C)NC(=O)c2ccc3c(Cc4ccc(OC(C)(C)C(=O)O)cc4)c(C)n(C)c3c2)cc1
InChIInChI=1S/C34H40N2O4/c1-7-8-9-24-10-14-26(15-11-24)22(2)35-32(37)27-16-19-29-30(23(3)36(6)31(29)21-27)20-25-12-17-28(18-13-25)40-34(4,5)33(38)39/h10-19,21-22H,7-9,20H2,1-6H3,(H,35,37)(H,38,39)/t22-/m0/s1
InChIKeyPAHNAZNPAQFJFH-QFIPXVFZSA-N
MW540.70 g/mol
LogP7.15
Rot. Bonds11

About 2-[4-[[6-[[(1S)-1-(4-butylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid

2-[4-[[6-[[(1S)-1-(4-butylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid (PubChem CID 171845447) has the molecular formula C34H40N2O4 and a molecular weight of 540.70 g/mol. Its IUPAC name is 2-[4-[[6-[[(1S)-1-(4-butylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[[6-[[(1S)-1-(4-butylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid
PubChem CID171845447
Molecular FormulaC34H40N2O4
Molecular Weight540.70 g/mol
Exact Mass540.30
IUPAC Name2-[4-[[6-[[(1S)-1-(4-butylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid
SMILESCCCCc1ccc([C@H](C)NC(=O)c2ccc3c(Cc4ccc(OC(C)(C)C(=O)O)cc4)c(C)n(C)c3c2)cc1
InChIInChI=1S/C34H40N2O4/c1-7-8-9-24-10-14-26(15-11-24)22(2)35-32(37)27-16-19-29-30(23(3)36(6)31(29)21-27)20-25-12-17-28(18-13-25)40-34(4,5)33(38)39/h10-19,21-22H,7-9,20H2,1-6H3,(H,35,37)(H,38,39)/t22-/m0/s1
InChIKeyPAHNAZNPAQFJFH-QFIPXVFZSA-N
XLogP7.15
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.70
LogP ≤ 57.15
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-[4-[[6-[[(1S)-1-(3-tert-butylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid
CID 171845514
2-[3-[[1,2-dimethyl-6-[[(1S)-1-phenylethyl]carbamoyl]indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid
CID 175636426
ethyl 2-[3-[[6-[[(1S)-1-(4-butylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]propanoate
CID 171845795
2-[3-[[6-[[(1S)-1-(3-butylphenyl)ethyl]carbamoyl]-1-(2,2-dimethylpropyl)-2-methylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid
CID 171845518
ethyl 2-[4-[[1,2-dimethyl-6-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-3-yl]methyl]phenoxy]propanoate
CID 171845510
2-[3-[[1,2-dimethyl-6-[[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid
CID 171845615
2-[3-[[6-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenyl]-2-methylpropanoic acid
CID 171845470
2-[4-[[6-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]propanoic acid
CID 171845541
2-[3-[[6-[[(1S)-1-(3-tert-butylphenyl)ethyl]carbamoyl]-1-(2,2-dimethylpropyl)-2-methylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid
CID 171845629
2-[3-[[6-[[(1S)-1-(3-tert-butylphenyl)ethyl]carbamoyl]-1-(cyclobutylmethyl)-2-methylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid
CID 171845717
N-[(1S)-1-(3-butylphenyl)ethyl]-3-[(2Z,4E)-2-ethenyl-4-hydroxyhexa-2,4-dienyl]-1,2-dimethylindole-6-carboxamide
CID 171845773
N-[(1S)-1-(4-tert-butylphenyl)ethyl]-3-[(2-chloro-3-hydroxyphenyl)methyl]-1,2-dimethylindole-6-carboxamide
CID 171845438

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-[[(1S)-1-(4-butylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[[6-[[(1S)-1-(4-butylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid (CID 171845447) is 2-[4-[[6-[[(1S)-1-(4-butylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[[6-[[(1S)-1-(4-butylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[[6-[[(1S)-1-(4-butylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid is CCCCc1ccc([C@H](C)NC(=O)c2ccc3c(Cc4ccc(OC(C)(C)C(=O)O)cc4)c(C)n(C)c3c2)cc1.
What is the InChIKey of 2-[4-[[6-[[(1S)-1-(4-butylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is PAHNAZNPAQFJFH-QFIPXVFZSA-N. The full InChI is InChI=1S/C34H40N2O4/c1-7-8-9-24-10-14-26(15-11-24)22(2)35-32(37)27-16-19-29-30(23(3)36(6)31(29)21-27)20-25-12-17-28(18-13-25)40-34(4,5)33(38)39/h10-19,21-22H,7-9,20H2,1-6H3,(H,35,37)(H,38,39)/t22-/m0/s1.
What are the key properties of 2-[4-[[6-[[(1S)-1-(4-butylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid?
2-[4-[[6-[[(1S)-1-(4-butylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 540.70 g/mol, XLogP of 7.15, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6-[[(1S)-1-(4-butylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 171845447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).