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

C31H34N2O4 — CID 54765342

IUPAC2-[4-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]acetic acid
SMILESCc1c(C)n(Cc2ccc(OCC(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3cccc(C(C)C)c3)cc12
InChIInChI=1S/C31H34N2O4/c1-19(2)24-7-6-8-25(15-24)21(4)32-31(36)26-11-14-29-28(16-26)20(3)22(5)33(29)17-23-9-12-27(13-10-23)37-18-30(34)35/h6-16,19,21H,17-18H2,1-5H3,(H,32,36)(H,34,35)/t21-/m0/s1
InChIKeyLELAQNIIEOLNFZ-NRFANRHFSA-N
MW498.62 g/mol
LogP6.38
Rot. Bonds9

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

2-[4-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]acetic acid (PubChem CID 54765342) has the molecular formula C31H34N2O4 and a molecular weight of 498.62 g/mol. Its IUPAC name is 2-[4-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]acetic acid
PubChem CID54765342
Molecular FormulaC31H34N2O4
Molecular Weight498.62 g/mol
Exact Mass498.25
IUPAC Name2-[4-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]acetic acid
SMILESCc1c(C)n(Cc2ccc(OCC(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3cccc(C(C)C)c3)cc12
InChIInChI=1S/C31H34N2O4/c1-19(2)24-7-6-8-25(15-24)21(4)32-31(36)26-11-14-29-28(16-26)20(3)22(5)33(29)17-23-9-12-27(13-10-23)37-18-30(34)35/h6-16,19,21H,17-18H2,1-5H3,(H,32,36)(H,34,35)/t21-/m0/s1
InChIKeyLELAQNIIEOLNFZ-NRFANRHFSA-N
XLogP6.38
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.62
LogP ≤ 56.38
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]acetic acid (CID 54765342) is 2-[4-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]acetic acid is Cc1c(C)n(Cc2ccc(OCC(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3cccc(C(C)C)c3)cc12.
What is the InChIKey of 2-[4-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]acetic acid?
The InChIKey is LELAQNIIEOLNFZ-NRFANRHFSA-N. The full InChI is InChI=1S/C31H34N2O4/c1-19(2)24-7-6-8-25(15-24)21(4)32-31(36)26-11-14-29-28(16-26)20(3)22(5)33(29)17-23-9-12-27(13-10-23)37-18-30(34)35/h6-16,19,21H,17-18H2,1-5H3,(H,32,36)(H,34,35)/t21-/m0/s1.
What are the key properties of 2-[4-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]acetic acid?
2-[4-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]acetic acid has a molecular weight of 498.62 g/mol, XLogP of 6.38, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]acetic acid is sourced from PubChem (CID 54765342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).