6-(4-acetylpiperazine-1-carbonyl)-13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;ethane

C33H39N3O4 — CID 143427373

IUPAC6-(4-acetylpiperazine-1-carbonyl)-13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;ethane
SMILESCC.CC(=O)N1CCN(C(=O)C2=Cc3ccccc3-c3c(C4CCCCC4)c4ccc(C(=O)O)cc4n3C2)CC1
InChIInChI=1S/C31H33N3O4.C2H6/c1-20(35)32-13-15-33(16-14-32)30(36)24-17-22-9-5-6-10-25(22)29-28(21-7-3-2-4-8-21)26-12-11-23(31(37)38)18-27(26)34(29)19-24;1-2/h5-6,9-12,17-18,21H,2-4,7-8,13-16,19H2,1H3,(H,37,38);1-2H3
InChIKeyIINUTLFLQZUVHG-UHFFFAOYSA-N
MW541.69 g/mol
LogP6.17
Rot. Bonds3

About 6-(4-acetylpiperazine-1-carbonyl)-13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;ethane

6-(4-acetylpiperazine-1-carbonyl)-13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;ethane (PubChem CID 143427373) has the molecular formula C33H39N3O4 and a molecular weight of 541.69 g/mol. Its IUPAC name is 6-(4-acetylpiperazine-1-carbonyl)-13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;ethane.

Molecular Properties

Compound Name6-(4-acetylpiperazine-1-carbonyl)-13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;ethane
PubChem CID143427373
Molecular FormulaC33H39N3O4
Molecular Weight541.69 g/mol
Exact Mass541.29
IUPAC Name6-(4-acetylpiperazine-1-carbonyl)-13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;ethane
SMILESCC.CC(=O)N1CCN(C(=O)C2=Cc3ccccc3-c3c(C4CCCCC4)c4ccc(C(=O)O)cc4n3C2)CC1
InChIInChI=1S/C31H33N3O4.C2H6/c1-20(35)32-13-15-33(16-14-32)30(36)24-17-22-9-5-6-10-25(22)29-28(21-7-3-2-4-8-21)26-12-11-23(31(37)38)18-27(26)34(29)19-24;1-2/h5-6,9-12,17-18,21H,2-4,7-8,13-16,19H2,1H3,(H,37,38);1-2H3
InChIKeyIINUTLFLQZUVHG-UHFFFAOYSA-N
XLogP6.17
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.69
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-(4-acetylpiperazine-1-carbonyl)-13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;ethane 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

methyl 13-cyclohexyl-6-(4-phenylpiperazine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
CID 58765165
6-(4-acetylpiperazine-1-carbonyl)-13-cyclohexyl-N-dimethylsulfinamoyloxy-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 89371650
methyl 13-cyclohexyl-6-[(3S)-3-methylpyrrolidine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
CID 143427262
6-cyano-13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 68613525
13-cyclohexyl-6-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carbaldehyde
CID 143427560
13-cyclohexyl-N-hydroxy-6-(3-oxopiperazine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 89371649
13-cyclohexyl-6-[[[2-(oxan-4-yl)acetyl]amino]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 58940680
13-cyclohexyl-6-[4-[5-[[[13-cyclohexyl-6-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carbonyl]sulfamoyl-methylamino]methyl]pyrimidin-2-yl]piperazine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 143427399
13-cyclohexyl-3-hydroxy-6-methoxycarbonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 67109227
6-(4-cyclohexa-1,5-dien-1-ylpiperazine-1-carbonyl)-13-cyclohexyl-N-(dimethylsulfamoyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 143427496
tert-butyl N-(diethylsulfamoyl)carbamate;bis(13-cyclohexyl-N-(diethylsulfamoyl)-6-(morpholine-4-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide);13-cyclohexyl-6-(morpholine-4-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;[ethyl(sulfamoyl)amino]ethane
CID 158907309
13-cyclohexyl-N-(dimethylsulfamoyl)-6-(6-oxo-1,3,4,10b-tetrahydropyrazino[2,1-a]isoindole-2-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 16667163

Frequently Asked Questions

What is the IUPAC name of 6-(4-acetylpiperazine-1-carbonyl)-13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;ethane?
The IUPAC name of 6-(4-acetylpiperazine-1-carbonyl)-13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;ethane (CID 143427373) is 6-(4-acetylpiperazine-1-carbonyl)-13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;ethane.
What is the SMILES notation for 6-(4-acetylpiperazine-1-carbonyl)-13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;ethane?
The canonical SMILES for 6-(4-acetylpiperazine-1-carbonyl)-13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;ethane is CC.CC(=O)N1CCN(C(=O)C2=Cc3ccccc3-c3c(C4CCCCC4)c4ccc(C(=O)O)cc4n3C2)CC1.
What is the InChIKey of 6-(4-acetylpiperazine-1-carbonyl)-13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;ethane?
The InChIKey is IINUTLFLQZUVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O4.C2H6/c1-20(35)32-13-15-33(16-14-32)30(36)24-17-22-9-5-6-10-25(22)29-28(21-7-3-2-4-8-21)26-12-11-23(31(37)38)18-27(26)34(29)19-24;1-2/h5-6,9-12,17-18,21H,2-4,7-8,13-16,19H2,1H3,(H,37,38);1-2H3.
What are the key properties of 6-(4-acetylpiperazine-1-carbonyl)-13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;ethane?
6-(4-acetylpiperazine-1-carbonyl)-13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;ethane has a molecular weight of 541.69 g/mol, XLogP of 6.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-acetylpiperazine-1-carbonyl)-13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;ethane is sourced from PubChem (CID 143427373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).