1-[5-[4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]-2,3-dihydroindol-1-yl]-2-methylpropan-1-one

C31H35N3O2 — CID 53109902

IUPAC1-[5-[4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]-2,3-dihydroindol-1-yl]-2-methylpropan-1-one
SMILESCc1ccc(C)c(N2CCN(C(=O)c3ccc(-c4ccc5c(c4)CCN5C(=O)C(C)C)cc3)CC2)c1
InChIInChI=1S/C31H35N3O2/c1-21(2)30(35)34-14-13-27-20-26(11-12-28(27)34)24-7-9-25(10-8-24)31(36)33-17-15-32(16-18-33)29-19-22(3)5-6-23(29)4/h5-12,19-21H,13-18H2,1-4H3
InChIKeyCCKBTUHNTJCCJK-UHFFFAOYSA-N
MW481.64 g/mol
LogP5.48
Rot. Bonds4

About 1-[5-[4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]-2,3-dihydroindol-1-yl]-2-methylpropan-1-one

1-[5-[4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]-2,3-dihydroindol-1-yl]-2-methylpropan-1-one (PubChem CID 53109902) has the molecular formula C31H35N3O2 and a molecular weight of 481.64 g/mol. Its IUPAC name is 1-[5-[4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]-2,3-dihydroindol-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[5-[4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]-2,3-dihydroindol-1-yl]-2-methylpropan-1-one
PubChem CID53109902
Molecular FormulaC31H35N3O2
Molecular Weight481.64 g/mol
Exact Mass481.27
IUPAC Name1-[5-[4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]-2,3-dihydroindol-1-yl]-2-methylpropan-1-one
SMILESCc1ccc(C)c(N2CCN(C(=O)c3ccc(-c4ccc5c(c4)CCN5C(=O)C(C)C)cc3)CC2)c1
InChIInChI=1S/C31H35N3O2/c1-21(2)30(35)34-14-13-27-20-26(11-12-28(27)34)24-7-9-25(10-8-24)31(36)33-17-15-32(16-18-33)29-19-22(3)5-6-23(29)4/h5-12,19-21H,13-18H2,1-4H3
InChIKeyCCKBTUHNTJCCJK-UHFFFAOYSA-N
XLogP5.48
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.64
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[5-[4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]-2,3-dihydroindol-1-yl]-2-methylpropan-1-one with MolForge

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Related Compounds

2-methyl-1-[5-[4-(morpholine-4-carbonyl)phenyl]-2,3-dihydroindol-1-yl]propan-1-one
CID 53109904
2-methyl-1-(5-methyl-2,3-dihydroindol-1-yl)propan-1-one
CID 110713868
(5-methyl-2,3-dihydroindol-1-yl)-(4-methylphenyl)methanone
CID 20793206
2-methyl-1-[4-(4-methylbenzoyl)piperazin-1-yl]propan-1-one
CID 110365423
1-[5-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]-2,3-dihydroindol-1-yl]ethanone
CID 53109962
1-[5-(2-chloroacetyl)-2,3-dihydroindol-1-yl]-2-methylpropan-1-one
CID 28803845
4-[1-(2-methylpropanoyl)-2,3-dihydroindol-5-yl]-N-(2-morpholin-4-ylethyl)benzamide
CID 53109916
(3,4-dimethylphenyl)-[4-(2,4-dimethylphenyl)piperazin-1-yl]methanone
CID 113075364
N-(2-methylpropyl)-5-[4-(morpholine-4-carbonyl)phenyl]-2,3-dihydroindole-1-carboxamide
CID 46383985
N-(3-methylbutyl)-5-[4-(morpholine-4-carbonyl)phenyl]-2,3-dihydroindole-1-carboxamide
CID 46383982
2-bromo-3-methyl-1-[1-(2-methylpropanoyl)-2,3-dihydroindol-5-yl]butan-1-one
CID 82258865
[4-(2,5-dimethylphenyl)piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 113075435

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]-2,3-dihydroindol-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[5-[4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]-2,3-dihydroindol-1-yl]-2-methylpropan-1-one (CID 53109902) is 1-[5-[4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]-2,3-dihydroindol-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[5-[4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]-2,3-dihydroindol-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[5-[4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]-2,3-dihydroindol-1-yl]-2-methylpropan-1-one is Cc1ccc(C)c(N2CCN(C(=O)c3ccc(-c4ccc5c(c4)CCN5C(=O)C(C)C)cc3)CC2)c1.
What is the InChIKey of 1-[5-[4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]-2,3-dihydroindol-1-yl]-2-methylpropan-1-one?
The InChIKey is CCKBTUHNTJCCJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O2/c1-21(2)30(35)34-14-13-27-20-26(11-12-28(27)34)24-7-9-25(10-8-24)31(36)33-17-15-32(16-18-33)29-19-22(3)5-6-23(29)4/h5-12,19-21H,13-18H2,1-4H3.
What are the key properties of 1-[5-[4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]-2,3-dihydroindol-1-yl]-2-methylpropan-1-one?
1-[5-[4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]-2,3-dihydroindol-1-yl]-2-methylpropan-1-one has a molecular weight of 481.64 g/mol, XLogP of 5.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]-2,3-dihydroindol-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 53109902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).