2,3-dimethyl-1-[[3-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-N-[(3-propan-2-ylphenyl)methyl]indole-5-carboxamide

C31H35N3O3 — CID 144948622

IUPAC2,3-dimethyl-1-[[3-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-N-[(3-propan-2-ylphenyl)methyl]indole-5-carboxamide
SMILESCNC(=O)COc1cccc(Cn2c(C)c(C)c3cc(C(=O)NCc4cccc(C(C)C)c4)ccc32)c1
InChIInChI=1S/C31H35N3O3/c1-20(2)25-10-6-8-23(14-25)17-33-31(36)26-12-13-29-28(16-26)21(3)22(4)34(29)18-24-9-7-11-27(15-24)37-19-30(35)32-5/h6-16,20H,17-19H2,1-5H3,(H,32,35)(H,33,36)
InChIKeyCFXWILDXVUQVBS-UHFFFAOYSA-N
MW497.64 g/mol
LogP5.48
Rot. Bonds9

About 2,3-dimethyl-1-[[3-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-N-[(3-propan-2-ylphenyl)methyl]indole-5-carboxamide

2,3-dimethyl-1-[[3-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-N-[(3-propan-2-ylphenyl)methyl]indole-5-carboxamide (PubChem CID 144948622) has the molecular formula C31H35N3O3 and a molecular weight of 497.64 g/mol. Its IUPAC name is 2,3-dimethyl-1-[[3-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-N-[(3-propan-2-ylphenyl)methyl]indole-5-carboxamide.

Molecular Properties

Compound Name2,3-dimethyl-1-[[3-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-N-[(3-propan-2-ylphenyl)methyl]indole-5-carboxamide
PubChem CID144948622
Molecular FormulaC31H35N3O3
Molecular Weight497.64 g/mol
Exact Mass497.27
IUPAC Name2,3-dimethyl-1-[[3-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-N-[(3-propan-2-ylphenyl)methyl]indole-5-carboxamide
SMILESCNC(=O)COc1cccc(Cn2c(C)c(C)c3cc(C(=O)NCc4cccc(C(C)C)c4)ccc32)c1
InChIInChI=1S/C31H35N3O3/c1-20(2)25-10-6-8-23(14-25)17-33-31(36)26-12-13-29-28(16-26)21(3)22(4)34(29)18-24-9-7-11-27(15-24)37-19-30(35)32-5/h6-16,20H,17-19H2,1-5H3,(H,32,35)(H,33,36)
InChIKeyCFXWILDXVUQVBS-UHFFFAOYSA-N
XLogP5.48
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.64
LogP ≤ 55.48
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

methyl 2-[2-chloro-5-[[2,3-dimethyl-5-[(3-propan-2-ylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenoxy]acetate
CID 144948640
2,3-dimethyl-1-[(3-propan-2-yloxyphenyl)methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide
CID 71109704
2-[2-chloro-5-[[2,3-dimethyl-5-[(3-propan-2-ylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenoxy]-2-cyclopropylacetic acid
CID 144948500
2-[3-[[5-[(4-tert-butylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid
CID 144948569
2-[4-[[2,3-dimethyl-5-[2-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]-3-methylphenoxy]acetic acid
CID 71089678
2,3-dimethyl-1-[(3-methylphenyl)methyl]-N-[(4-propan-2-yloxyphenyl)methyl]indole-5-carboxamide
CID 20888433
2-[3-[[5-[1-(3-cyclopropylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]acetic acid
CID 71075559
2-[3-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]acetic acid
CID 54765349
N,1-dibenzyl-2,3-dimethylindole-5-carboxamide
CID 20940123
2-[3-[[2,3-dimethyl-5-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid
CID 71075615
N,2,3-trimethyl-1-[(3-methylphenyl)methyl]indole-5-carboxamide
CID 20940314
2,3-dimethyl-1-[[3-(2-methyl-1-oxopropan-2-yl)oxyphenyl]methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide
CID 89283033

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-1-[[3-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-N-[(3-propan-2-ylphenyl)methyl]indole-5-carboxamide?
The IUPAC name of 2,3-dimethyl-1-[[3-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-N-[(3-propan-2-ylphenyl)methyl]indole-5-carboxamide (CID 144948622) is 2,3-dimethyl-1-[[3-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-N-[(3-propan-2-ylphenyl)methyl]indole-5-carboxamide.
What is the SMILES notation for 2,3-dimethyl-1-[[3-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-N-[(3-propan-2-ylphenyl)methyl]indole-5-carboxamide?
The canonical SMILES for 2,3-dimethyl-1-[[3-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-N-[(3-propan-2-ylphenyl)methyl]indole-5-carboxamide is CNC(=O)COc1cccc(Cn2c(C)c(C)c3cc(C(=O)NCc4cccc(C(C)C)c4)ccc32)c1.
What is the InChIKey of 2,3-dimethyl-1-[[3-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-N-[(3-propan-2-ylphenyl)methyl]indole-5-carboxamide?
The InChIKey is CFXWILDXVUQVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O3/c1-20(2)25-10-6-8-23(14-25)17-33-31(36)26-12-13-29-28(16-26)21(3)22(4)34(29)18-24-9-7-11-27(15-24)37-19-30(35)32-5/h6-16,20H,17-19H2,1-5H3,(H,32,35)(H,33,36).
What are the key properties of 2,3-dimethyl-1-[[3-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-N-[(3-propan-2-ylphenyl)methyl]indole-5-carboxamide?
2,3-dimethyl-1-[[3-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-N-[(3-propan-2-ylphenyl)methyl]indole-5-carboxamide has a molecular weight of 497.64 g/mol, XLogP of 5.48, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-1-[[3-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-N-[(3-propan-2-ylphenyl)methyl]indole-5-carboxamide is sourced from PubChem (CID 144948622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).