2-[3-[[2,3-dimethyl-5-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid

C32H36N2O4 — CID 71075615

IUPAC2-[3-[[2,3-dimethyl-5-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid
SMILESCc1c(C)n(Cc2cccc(OC(C)C(=O)O)c2)c2ccc(C(=O)N[C@@H](C)c3ccc(C(C)C)cc3)cc12
InChIInChI=1S/C32H36N2O4/c1-19(2)25-10-12-26(13-11-25)21(4)33-31(35)27-14-15-30-29(17-27)20(3)22(5)34(30)18-24-8-7-9-28(16-24)38-23(6)32(36)37/h7-17,19,21,23H,18H2,1-6H3,(H,33,35)(H,36,37)/t21-,23?/m0/s1
InChIKeyVDASTJYQNBCBDF-BBQAJUCSSA-N
MW512.65 g/mol
LogP6.77
Rot. Bonds9

About 2-[3-[[2,3-dimethyl-5-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid

2-[3-[[2,3-dimethyl-5-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid (PubChem CID 71075615) has the molecular formula C32H36N2O4 and a molecular weight of 512.65 g/mol. Its IUPAC name is 2-[3-[[2,3-dimethyl-5-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[3-[[2,3-dimethyl-5-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid
PubChem CID71075615
Molecular FormulaC32H36N2O4
Molecular Weight512.65 g/mol
Exact Mass512.27
IUPAC Name2-[3-[[2,3-dimethyl-5-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid
SMILESCc1c(C)n(Cc2cccc(OC(C)C(=O)O)c2)c2ccc(C(=O)N[C@@H](C)c3ccc(C(C)C)cc3)cc12
InChIInChI=1S/C32H36N2O4/c1-19(2)25-10-12-26(13-11-25)21(4)33-31(35)27-14-15-30-29(17-27)20(3)22(5)34(30)18-24-8-7-9-28(16-24)38-23(6)32(36)37/h7-17,19,21,23H,18H2,1-6H3,(H,33,35)(H,36,37)/t21-,23?/m0/s1
InChIKeyVDASTJYQNBCBDF-BBQAJUCSSA-N
XLogP6.77
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.65
LogP ≤ 56.77
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-[3-[[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid
CID 71075261
2-[3-[[2,3-dimethyl-5-[1-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid
CID 78011291
(2S)-2-[3-chloro-5-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid
CID 71075858
2,3-dimethyl-1-[(3-propan-2-yloxyphenyl)methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide
CID 71109704
1-[[3-(1-amino-1-oxopropan-2-yl)oxyphenyl]methyl]-N-[1-(4-tert-butylphenyl)ethyl]-2,3-dimethylindole-5-carboxamide
CID 78002010
(2S)-2-[4-[[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid
CID 71479082
(2R)-2-[2-chloro-4-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid
CID 71075299
N-[(1S)-1-(4-bromophenyl)ethyl]-2,3-dimethyl-1-[[3-[(2S)-1-oxopropan-2-yl]oxyphenyl]methyl]indole-5-carboxamide
CID 89283451
2-[3-chloro-4-[[2,3-dimethyl-5-[1-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid
CID 78002004
(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-4-methylphenoxy]propanoic acid
CID 71099709
methyl 2-[3-[[5-[1-(4-tert-butylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]acetate
CID 71075177
(2S)-2-[2-cyclopropyl-5-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid
CID 71099720

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2,3-dimethyl-5-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid?
The IUPAC name of 2-[3-[[2,3-dimethyl-5-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid (CID 71075615) is 2-[3-[[2,3-dimethyl-5-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-[3-[[2,3-dimethyl-5-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid?
The canonical SMILES for 2-[3-[[2,3-dimethyl-5-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid is Cc1c(C)n(Cc2cccc(OC(C)C(=O)O)c2)c2ccc(C(=O)N[C@@H](C)c3ccc(C(C)C)cc3)cc12.
What is the InChIKey of 2-[3-[[2,3-dimethyl-5-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid?
The InChIKey is VDASTJYQNBCBDF-BBQAJUCSSA-N. The full InChI is InChI=1S/C32H36N2O4/c1-19(2)25-10-12-26(13-11-25)21(4)33-31(35)27-14-15-30-29(17-27)20(3)22(5)34(30)18-24-8-7-9-28(16-24)38-23(6)32(36)37/h7-17,19,21,23H,18H2,1-6H3,(H,33,35)(H,36,37)/t21-,23?/m0/s1.
What are the key properties of 2-[3-[[2,3-dimethyl-5-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid?
2-[3-[[2,3-dimethyl-5-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid has a molecular weight of 512.65 g/mol, XLogP of 6.77, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2,3-dimethyl-5-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 71075615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).