5-[(2-chlorophenyl)methyl]-3-(2,3-dihydroindole-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one

C29H21ClN2O2S — CID 4123799

IUPAC5-[(2-chlorophenyl)methyl]-3-(2,3-dihydroindole-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one
SMILESO=C(c1ccc2c(c1)N(Cc1ccccc1Cl)C(=O)c1ccccc1S2)N1CCc2ccccc21
InChIInChI=1S/C29H21ClN2O2S/c30-23-10-4-1-8-21(23)18-32-25-17-20(28(33)31-16-15-19-7-2-5-11-24(19)31)13-14-27(25)35-26-12-6-3-9-22(26)29(32)34/h1-14,17H,15-16,18H2
InChIKeyFXCCKRLKTNWKHM-UHFFFAOYSA-N
MW497.02 g/mol
LogP6.85
Rot. Bonds3

About 5-[(2-chlorophenyl)methyl]-3-(2,3-dihydroindole-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one

5-[(2-chlorophenyl)methyl]-3-(2,3-dihydroindole-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one (PubChem CID 4123799) has the molecular formula C29H21ClN2O2S and a molecular weight of 497.02 g/mol. Its IUPAC name is 5-[(2-chlorophenyl)methyl]-3-(2,3-dihydroindole-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one.

Molecular Properties

Compound Name5-[(2-chlorophenyl)methyl]-3-(2,3-dihydroindole-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one
PubChem CID4123799
Molecular FormulaC29H21ClN2O2S
Molecular Weight497.02 g/mol
Exact Mass496.10
IUPAC Name5-[(2-chlorophenyl)methyl]-3-(2,3-dihydroindole-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one
SMILESO=C(c1ccc2c(c1)N(Cc1ccccc1Cl)C(=O)c1ccccc1S2)N1CCc2ccccc21
InChIInChI=1S/C29H21ClN2O2S/c30-23-10-4-1-8-21(23)18-32-25-17-20(28(33)31-16-15-19-7-2-5-11-24(19)31)13-14-27(25)35-26-12-6-3-9-22(26)29(32)34/h1-14,17H,15-16,18H2
InChIKeyFXCCKRLKTNWKHM-UHFFFAOYSA-N
XLogP6.85
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.02
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(2-chlorophenyl)methyl]-3-(piperidine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one
CID 5204553
5-[(2-methylphenyl)methyl]-3-(pyrrolidine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one
CID 3666829
N-butyl-5-[(2-chlorophenyl)methyl]-N-ethyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 5098361
N-(5-benzyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3,4-dihydro-2H-quinoline-1-carboxamide
CID 20887944
1-[5-[(2-fluorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carbonyl]piperidine-4-carboxamide
CID 4672355
5-[(2-chlorophenyl)methyl]-6-oxo-N-(3-propan-2-yloxypropyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 5204289
5-[(2-chloro-4-fluorophenyl)methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 5185159
(4-bromo-3-chlorophenyl)-(2,3-dihydroindol-1-yl)methanone
CID 80948923
2-(2-chlorophenyl)-N-[4-(6,7-dihydrobenzo[d][1]benzazepine-5-carbonyl)phenyl]acetamide
CID 67625377
5-(2,3-dihydroindole-1-carbonyl)-2-(2-phenylethyl)isoindole-1,3-dione
CID 43010471
ethyl 5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate
CID 50799514
N-cyclopentyl-5-[(2-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 3251612

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chlorophenyl)methyl]-3-(2,3-dihydroindole-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one?
The IUPAC name of 5-[(2-chlorophenyl)methyl]-3-(2,3-dihydroindole-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one (CID 4123799) is 5-[(2-chlorophenyl)methyl]-3-(2,3-dihydroindole-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one.
What is the SMILES notation for 5-[(2-chlorophenyl)methyl]-3-(2,3-dihydroindole-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one?
The canonical SMILES for 5-[(2-chlorophenyl)methyl]-3-(2,3-dihydroindole-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one is O=C(c1ccc2c(c1)N(Cc1ccccc1Cl)C(=O)c1ccccc1S2)N1CCc2ccccc21.
What is the InChIKey of 5-[(2-chlorophenyl)methyl]-3-(2,3-dihydroindole-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one?
The InChIKey is FXCCKRLKTNWKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21ClN2O2S/c30-23-10-4-1-8-21(23)18-32-25-17-20(28(33)31-16-15-19-7-2-5-11-24(19)31)13-14-27(25)35-26-12-6-3-9-22(26)29(32)34/h1-14,17H,15-16,18H2.
What are the key properties of 5-[(2-chlorophenyl)methyl]-3-(2,3-dihydroindole-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one?
5-[(2-chlorophenyl)methyl]-3-(2,3-dihydroindole-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one has a molecular weight of 497.02 g/mol, XLogP of 6.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chlorophenyl)methyl]-3-(2,3-dihydroindole-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one is sourced from PubChem (CID 4123799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).