N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethyl-1-[[3-(2-oxoethoxy)phenyl]methyl]indole-5-carboxamide

C31H32N2O3 — CID 89283037

IUPACN-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethyl-1-[[3-(2-oxoethoxy)phenyl]methyl]indole-5-carboxamide
SMILESCc1c(C)n(Cc2cccc(OCC=O)c2)c2ccc(C(=O)N[C@@H](C)c3cccc(C4CC4)c3)cc12
InChIInChI=1S/C31H32N2O3/c1-20-22(3)33(19-23-6-4-9-28(16-23)36-15-14-34)30-13-12-27(18-29(20)30)31(35)32-21(2)25-7-5-8-26(17-25)24-10-11-24/h4-9,12-14,16-18,21,24H,10-11,15,19H2,1-3H3,(H,32,35)/t21-/m0/s1
InChIKeyUAAYXJLRJGCNKU-NRFANRHFSA-N
MW480.61 g/mol
LogP6.25
Rot. Bonds9

About N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethyl-1-[[3-(2-oxoethoxy)phenyl]methyl]indole-5-carboxamide

N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethyl-1-[[3-(2-oxoethoxy)phenyl]methyl]indole-5-carboxamide (PubChem CID 89283037) has the molecular formula C31H32N2O3 and a molecular weight of 480.61 g/mol. Its IUPAC name is N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethyl-1-[[3-(2-oxoethoxy)phenyl]methyl]indole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethyl-1-[[3-(2-oxoethoxy)phenyl]methyl]indole-5-carboxamide
PubChem CID89283037
Molecular FormulaC31H32N2O3
Molecular Weight480.61 g/mol
Exact Mass480.24
IUPAC NameN-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethyl-1-[[3-(2-oxoethoxy)phenyl]methyl]indole-5-carboxamide
SMILESCc1c(C)n(Cc2cccc(OCC=O)c2)c2ccc(C(=O)N[C@@H](C)c3cccc(C4CC4)c3)cc12
InChIInChI=1S/C31H32N2O3/c1-20-22(3)33(19-23-6-4-9-28(16-23)36-15-14-34)30-13-12-27(18-29(20)30)31(35)32-21(2)25-7-5-8-26(17-25)24-10-11-24/h4-9,12-14,16-18,21,24H,10-11,15,19H2,1-3H3,(H,32,35)/t21-/m0/s1
InChIKeyUAAYXJLRJGCNKU-NRFANRHFSA-N
XLogP6.25
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.61
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethyl-1-[[3-(2-oxoethoxy)phenyl]methyl]indole-5-carboxamide?
The IUPAC name of N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethyl-1-[[3-(2-oxoethoxy)phenyl]methyl]indole-5-carboxamide (CID 89283037) is N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethyl-1-[[3-(2-oxoethoxy)phenyl]methyl]indole-5-carboxamide.
What is the SMILES notation for N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethyl-1-[[3-(2-oxoethoxy)phenyl]methyl]indole-5-carboxamide?
The canonical SMILES for N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethyl-1-[[3-(2-oxoethoxy)phenyl]methyl]indole-5-carboxamide is Cc1c(C)n(Cc2cccc(OCC=O)c2)c2ccc(C(=O)N[C@@H](C)c3cccc(C4CC4)c3)cc12.
What is the InChIKey of N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethyl-1-[[3-(2-oxoethoxy)phenyl]methyl]indole-5-carboxamide?
The InChIKey is UAAYXJLRJGCNKU-NRFANRHFSA-N. The full InChI is InChI=1S/C31H32N2O3/c1-20-22(3)33(19-23-6-4-9-28(16-23)36-15-14-34)30-13-12-27(18-29(20)30)31(35)32-21(2)25-7-5-8-26(17-25)24-10-11-24/h4-9,12-14,16-18,21,24H,10-11,15,19H2,1-3H3,(H,32,35)/t21-/m0/s1.
What are the key properties of N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethyl-1-[[3-(2-oxoethoxy)phenyl]methyl]indole-5-carboxamide?
N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethyl-1-[[3-(2-oxoethoxy)phenyl]methyl]indole-5-carboxamide has a molecular weight of 480.61 g/mol, XLogP of 6.25, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethyl-1-[[3-(2-oxoethoxy)phenyl]methyl]indole-5-carboxamide is sourced from PubChem (CID 89283037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).