1-[2-[4-(3-tert-butylphenyl)-2,3-dihydroindol-1-yl]-3,6-dimethylquinolin-4-yl]ethanone

C31H32N2O — CID 162423382

IUPAC1-[2-[4-(3-tert-butylphenyl)-2,3-dihydroindol-1-yl]-3,6-dimethylquinolin-4-yl]ethanone
SMILESCC(=O)c1c(C)c(N2CCc3c(-c4cccc(C(C)(C)C)c4)cccc32)nc2ccc(C)cc12
InChIInChI=1S/C31H32N2O/c1-19-13-14-27-26(17-19)29(21(3)34)20(2)30(32-27)33-16-15-25-24(11-8-12-28(25)33)22-9-7-10-23(18-22)31(4,5)6/h7-14,17-18H,15-16H2,1-6H3
InChIKeyWQJULRTYEYXHFF-UHFFFAOYSA-N
MW448.61 g/mol
LogP7.71
Rot. Bonds3

About 1-[2-[4-(3-tert-butylphenyl)-2,3-dihydroindol-1-yl]-3,6-dimethylquinolin-4-yl]ethanone

1-[2-[4-(3-tert-butylphenyl)-2,3-dihydroindol-1-yl]-3,6-dimethylquinolin-4-yl]ethanone (PubChem CID 162423382) has the molecular formula C31H32N2O and a molecular weight of 448.61 g/mol. Its IUPAC name is 1-[2-[4-(3-tert-butylphenyl)-2,3-dihydroindol-1-yl]-3,6-dimethylquinolin-4-yl]ethanone.

Molecular Properties

Compound Name1-[2-[4-(3-tert-butylphenyl)-2,3-dihydroindol-1-yl]-3,6-dimethylquinolin-4-yl]ethanone
PubChem CID162423382
Molecular FormulaC31H32N2O
Molecular Weight448.61 g/mol
Exact Mass448.25
IUPAC Name1-[2-[4-(3-tert-butylphenyl)-2,3-dihydroindol-1-yl]-3,6-dimethylquinolin-4-yl]ethanone
SMILESCC(=O)c1c(C)c(N2CCc3c(-c4cccc(C(C)(C)C)c4)cccc32)nc2ccc(C)cc12
InChIInChI=1S/C31H32N2O/c1-19-13-14-27-26(17-19)29(21(3)34)20(2)30(32-27)33-16-15-25-24(11-8-12-28(25)33)22-9-7-10-23(18-22)31(4,5)6/h7-14,17-18H,15-16H2,1-6H3
InChIKeyWQJULRTYEYXHFF-UHFFFAOYSA-N
XLogP7.71
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.61
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[2-[4-(3-tert-butylphenyl)-2,3-dihydroindol-1-yl]-3,6-dimethylquinolin-4-yl]ethanone with MolForge

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Related Compounds

1-(6-tert-butyl-2,3-dimethylquinolin-4-yl)ethanone
CID 175328569
methyl 3,6-dimethyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate
CID 71203264
2-(3-tert-butylphenyl)-4,5-dimethylbenzoic acid
CID 71098671
3-methyl-6-sulfo-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
CID 87379849
7-methyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid
CID 752870
3-(2,5-dimethylphenyl)benzoic acid
CID 39246828
1-[3-(3-tert-butylphenyl)-4-iodophenyl]ethanone
CID 126646750
(6-methyl-3-phenylcinnolin-4-yl)-pyrrolidin-1-ylmethanone
CID 46288114
6-methyl-2-(4-methylphenyl)-3-pyrrolidin-1-ylquinoline-4-carboxylic acid
CID 16643746
1,2-bis(3-tert-butylphenyl)benzene
CID 164767999
[6-methyl-2-(trifluoromethyl)quinolin-4-yl]boronic acid
CID 75486024
2,4-bis(3-tert-butylphenyl)-6-methyl-1,3,5-triazine
CID 168805959

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(3-tert-butylphenyl)-2,3-dihydroindol-1-yl]-3,6-dimethylquinolin-4-yl]ethanone?
The IUPAC name of 1-[2-[4-(3-tert-butylphenyl)-2,3-dihydroindol-1-yl]-3,6-dimethylquinolin-4-yl]ethanone (CID 162423382) is 1-[2-[4-(3-tert-butylphenyl)-2,3-dihydroindol-1-yl]-3,6-dimethylquinolin-4-yl]ethanone.
What is the SMILES notation for 1-[2-[4-(3-tert-butylphenyl)-2,3-dihydroindol-1-yl]-3,6-dimethylquinolin-4-yl]ethanone?
The canonical SMILES for 1-[2-[4-(3-tert-butylphenyl)-2,3-dihydroindol-1-yl]-3,6-dimethylquinolin-4-yl]ethanone is CC(=O)c1c(C)c(N2CCc3c(-c4cccc(C(C)(C)C)c4)cccc32)nc2ccc(C)cc12.
What is the InChIKey of 1-[2-[4-(3-tert-butylphenyl)-2,3-dihydroindol-1-yl]-3,6-dimethylquinolin-4-yl]ethanone?
The InChIKey is WQJULRTYEYXHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O/c1-19-13-14-27-26(17-19)29(21(3)34)20(2)30(32-27)33-16-15-25-24(11-8-12-28(25)33)22-9-7-10-23(18-22)31(4,5)6/h7-14,17-18H,15-16H2,1-6H3.
What are the key properties of 1-[2-[4-(3-tert-butylphenyl)-2,3-dihydroindol-1-yl]-3,6-dimethylquinolin-4-yl]ethanone?
1-[2-[4-(3-tert-butylphenyl)-2,3-dihydroindol-1-yl]-3,6-dimethylquinolin-4-yl]ethanone has a molecular weight of 448.61 g/mol, XLogP of 7.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(3-tert-butylphenyl)-2,3-dihydroindol-1-yl]-3,6-dimethylquinolin-4-yl]ethanone is sourced from PubChem (CID 162423382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).