2-[6-[(E)-3-(4-acetylpiperazin-1-yl)-2-methyl-3-oxoprop-1-enyl]cyclohexa-1,5-dien-1-yl]-3-cyclohexyl-N-dimethylsulfinamoyl-1-methylindole-6-carboxamide

C34H45N5O4S — CID 143427514

IUPAC2-[6-[(E)-3-(4-acetylpiperazin-1-yl)-2-methyl-3-oxoprop-1-enyl]cyclohexa-1,5-dien-1-yl]-3-cyclohexyl-N-dimethylsulfinamoyl-1-methylindole-6-carboxamide
SMILESCC(=O)N1CCN(C(=O)/C(C)=C/C2=CCCC=C2c2c(C3CCCCC3)c3ccc(C(=O)NS(=O)N(C)C)cc3n2C)CC1
InChIInChI=1S/C34H45N5O4S/c1-23(34(42)39-19-17-38(18-20-39)24(2)40)21-26-13-9-10-14-28(26)32-31(25-11-7-6-8-12-25)29-16-15-27(22-30(29)37(32)5)33(41)35-44(43)36(3)4/h13-16,21-22,25H,6-12,17-20H2,1-5H3,(H,35,41)/b23-21+
InChIKeyFWHALKQVYSJJOT-XTQSDGFTSA-N
MW619.83 g/mol
LogP4.84
Rot. Bonds7

About 2-[6-[(E)-3-(4-acetylpiperazin-1-yl)-2-methyl-3-oxoprop-1-enyl]cyclohexa-1,5-dien-1-yl]-3-cyclohexyl-N-dimethylsulfinamoyl-1-methylindole-6-carboxamide

2-[6-[(E)-3-(4-acetylpiperazin-1-yl)-2-methyl-3-oxoprop-1-enyl]cyclohexa-1,5-dien-1-yl]-3-cyclohexyl-N-dimethylsulfinamoyl-1-methylindole-6-carboxamide (PubChem CID 143427514) has the molecular formula C34H45N5O4S and a molecular weight of 619.83 g/mol. Its IUPAC name is 2-[6-[(E)-3-(4-acetylpiperazin-1-yl)-2-methyl-3-oxoprop-1-enyl]cyclohexa-1,5-dien-1-yl]-3-cyclohexyl-N-dimethylsulfinamoyl-1-methylindole-6-carboxamide.

Molecular Properties

Compound Name2-[6-[(E)-3-(4-acetylpiperazin-1-yl)-2-methyl-3-oxoprop-1-enyl]cyclohexa-1,5-dien-1-yl]-3-cyclohexyl-N-dimethylsulfinamoyl-1-methylindole-6-carboxamide
PubChem CID143427514
Molecular FormulaC34H45N5O4S
Molecular Weight619.83 g/mol
Exact Mass619.32
IUPAC Name2-[6-[(E)-3-(4-acetylpiperazin-1-yl)-2-methyl-3-oxoprop-1-enyl]cyclohexa-1,5-dien-1-yl]-3-cyclohexyl-N-dimethylsulfinamoyl-1-methylindole-6-carboxamide
SMILESCC(=O)N1CCN(C(=O)/C(C)=C/C2=CCCC=C2c2c(C3CCCCC3)c3ccc(C(=O)NS(=O)N(C)C)cc3n2C)CC1
InChIInChI=1S/C34H45N5O4S/c1-23(34(42)39-19-17-38(18-20-39)24(2)40)21-26-13-9-10-14-28(26)32-31(25-11-7-6-8-12-25)29-16-15-27(22-30(29)37(32)5)33(41)35-44(43)36(3)4/h13-16,21-22,25H,6-12,17-20H2,1-5H3,(H,35,41)/b23-21+
InChIKeyFWHALKQVYSJJOT-XTQSDGFTSA-N
XLogP4.84
TPSA94.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.83
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[6-[(E)-3-(4-acetylpiperazin-1-yl)-2-methyl-3-oxoprop-1-enyl]cyclohexa-1,5-dien-1-yl]-3-cyclohexyl-N-dimethylsulfinamoyl-1-methylindole-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[6-[[4-aminobutyl(methyl)sulfinamoyl]carbamoyl]-3-cyclohexyl-1-methylindol-2-yl]phenoxy]acetic acid
CID 143940399
(3Z,5Z)-18-cycloheptyl-N-dimethylsulfinamoyl-2,8-dimethyl-9-oxo-8,11-diazatricyclo[9.7.0.012,17]octadeca-1(18),3,5,12(17),13,15-hexaene-14-carboxamide;ethane
CID 143523442
6-(4-acetylpiperazine-1-carbonyl)-13-cyclohexyl-N-dimethylsulfinamoyloxy-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 89371650
10-N,19-dicyclohexyl-10-N-cyclopropyl-15-N-dimethylsulfinamoyl-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10,15-dicarboxamide
CID 145476253
2-bromoprop-1-ene;methyl 3-cyclopentyl-1,2-dimethylindole-6-carboxylate
CID 123693531
13-cyclohexyl-10-N-dimethylsulfinamoyl-3-methoxy-6-N-methyl-6-N-prop-2-enyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxamide;N,N-dimethylethanamine
CID 143427692
3-cyclohexyl-N-dimethylsulfinamoyl-2-(4-methoxyphenyl)-1-[[1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]cyclopropyl]methyl]indole-6-carboxamide
CID 70961429
methyl 3-cyclopentyl-2-(4-methoxyphenyl)-1-methylindole-6-carboxylate
CID 59127758
3-cyclopentyl-1-methyl-N-(2-methyl-1-oxopropan-2-yl)-2-pyridin-2-ylindole-6-carboxamide
CID 58745699
1-[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindol-6-yl]ethanone;ethane
CID 143166821
ethane;methyl 3-cyclohexyl-1-methyl-2-(1,3-oxazol-5-yl)indole-6-carboxylate
CID 142207585
3-cyclohexyl-N-cyclopropylsulfonyl-1-methyl-2-(2-morpholin-4-ylpyrimidin-5-yl)indole-6-carboxamide
CID 155548729

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(E)-3-(4-acetylpiperazin-1-yl)-2-methyl-3-oxoprop-1-enyl]cyclohexa-1,5-dien-1-yl]-3-cyclohexyl-N-dimethylsulfinamoyl-1-methylindole-6-carboxamide?
The IUPAC name of 2-[6-[(E)-3-(4-acetylpiperazin-1-yl)-2-methyl-3-oxoprop-1-enyl]cyclohexa-1,5-dien-1-yl]-3-cyclohexyl-N-dimethylsulfinamoyl-1-methylindole-6-carboxamide (CID 143427514) is 2-[6-[(E)-3-(4-acetylpiperazin-1-yl)-2-methyl-3-oxoprop-1-enyl]cyclohexa-1,5-dien-1-yl]-3-cyclohexyl-N-dimethylsulfinamoyl-1-methylindole-6-carboxamide.
What is the SMILES notation for 2-[6-[(E)-3-(4-acetylpiperazin-1-yl)-2-methyl-3-oxoprop-1-enyl]cyclohexa-1,5-dien-1-yl]-3-cyclohexyl-N-dimethylsulfinamoyl-1-methylindole-6-carboxamide?
The canonical SMILES for 2-[6-[(E)-3-(4-acetylpiperazin-1-yl)-2-methyl-3-oxoprop-1-enyl]cyclohexa-1,5-dien-1-yl]-3-cyclohexyl-N-dimethylsulfinamoyl-1-methylindole-6-carboxamide is CC(=O)N1CCN(C(=O)/C(C)=C/C2=CCCC=C2c2c(C3CCCCC3)c3ccc(C(=O)NS(=O)N(C)C)cc3n2C)CC1.
What is the InChIKey of 2-[6-[(E)-3-(4-acetylpiperazin-1-yl)-2-methyl-3-oxoprop-1-enyl]cyclohexa-1,5-dien-1-yl]-3-cyclohexyl-N-dimethylsulfinamoyl-1-methylindole-6-carboxamide?
The InChIKey is FWHALKQVYSJJOT-XTQSDGFTSA-N. The full InChI is InChI=1S/C34H45N5O4S/c1-23(34(42)39-19-17-38(18-20-39)24(2)40)21-26-13-9-10-14-28(26)32-31(25-11-7-6-8-12-25)29-16-15-27(22-30(29)37(32)5)33(41)35-44(43)36(3)4/h13-16,21-22,25H,6-12,17-20H2,1-5H3,(H,35,41)/b23-21+.
What are the key properties of 2-[6-[(E)-3-(4-acetylpiperazin-1-yl)-2-methyl-3-oxoprop-1-enyl]cyclohexa-1,5-dien-1-yl]-3-cyclohexyl-N-dimethylsulfinamoyl-1-methylindole-6-carboxamide?
2-[6-[(E)-3-(4-acetylpiperazin-1-yl)-2-methyl-3-oxoprop-1-enyl]cyclohexa-1,5-dien-1-yl]-3-cyclohexyl-N-dimethylsulfinamoyl-1-methylindole-6-carboxamide has a molecular weight of 619.83 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(E)-3-(4-acetylpiperazin-1-yl)-2-methyl-3-oxoprop-1-enyl]cyclohexa-1,5-dien-1-yl]-3-cyclohexyl-N-dimethylsulfinamoyl-1-methylindole-6-carboxamide is sourced from PubChem (CID 143427514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).