N-(2,4-dimethoxyphenyl)-4-[2-(1H-indol-3-yl)ethyl]-3-methyl-5-oxo-2H-1,4-benzothiazepine-3-carboxamide

C29H29N3O4S — CID 121238219

IUPACN-(2,4-dimethoxyphenyl)-4-[2-(1H-indol-3-yl)ethyl]-3-methyl-5-oxo-2H-1,4-benzothiazepine-3-carboxamide
SMILESCOc1ccc(NC(=O)C2(C)CSc3ccccc3C(=O)N2CCc2c[nH]c3ccccc23)c(OC)c1
InChIInChI=1S/C29H29N3O4S/c1-29(28(34)31-24-13-12-20(35-2)16-25(24)36-3)18-37-26-11-7-5-9-22(26)27(33)32(29)15-14-19-17-30-23-10-6-4-8-21(19)23/h4-13,16-17,30H,14-15,18H2,1-3H3,(H,31,34)
InChIKeyDJPBFODREOIASA-UHFFFAOYSA-N
MW515.64 g/mol
LogP5.37
Rot. Bonds7

About N-(2,4-dimethoxyphenyl)-4-[2-(1H-indol-3-yl)ethyl]-3-methyl-5-oxo-2H-1,4-benzothiazepine-3-carboxamide

N-(2,4-dimethoxyphenyl)-4-[2-(1H-indol-3-yl)ethyl]-3-methyl-5-oxo-2H-1,4-benzothiazepine-3-carboxamide (PubChem CID 121238219) has the molecular formula C29H29N3O4S and a molecular weight of 515.64 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-4-[2-(1H-indol-3-yl)ethyl]-3-methyl-5-oxo-2H-1,4-benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-(2,4-dimethoxyphenyl)-4-[2-(1H-indol-3-yl)ethyl]-3-methyl-5-oxo-2H-1,4-benzothiazepine-3-carboxamide
PubChem CID121238219
Molecular FormulaC29H29N3O4S
Molecular Weight515.64 g/mol
Exact Mass515.19
IUPAC NameN-(2,4-dimethoxyphenyl)-4-[2-(1H-indol-3-yl)ethyl]-3-methyl-5-oxo-2H-1,4-benzothiazepine-3-carboxamide
SMILESCOc1ccc(NC(=O)C2(C)CSc3ccccc3C(=O)N2CCc2c[nH]c3ccccc23)c(OC)c1
InChIInChI=1S/C29H29N3O4S/c1-29(28(34)31-24-13-12-20(35-2)16-25(24)36-3)18-37-26-11-7-5-9-22(26)27(33)32(29)15-14-19-17-30-23-10-6-4-8-21(19)23/h4-13,16-17,30H,14-15,18H2,1-3H3,(H,31,34)
InChIKeyDJPBFODREOIASA-UHFFFAOYSA-N
XLogP5.37
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.64
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethoxyphenyl)-4-[2-(1H-indol-3-yl)ethyl]-3-methyl-5-oxo-2H-1,4-benzothiazepine-3-carboxamide?
The IUPAC name of N-(2,4-dimethoxyphenyl)-4-[2-(1H-indol-3-yl)ethyl]-3-methyl-5-oxo-2H-1,4-benzothiazepine-3-carboxamide (CID 121238219) is N-(2,4-dimethoxyphenyl)-4-[2-(1H-indol-3-yl)ethyl]-3-methyl-5-oxo-2H-1,4-benzothiazepine-3-carboxamide.
What is the SMILES notation for N-(2,4-dimethoxyphenyl)-4-[2-(1H-indol-3-yl)ethyl]-3-methyl-5-oxo-2H-1,4-benzothiazepine-3-carboxamide?
The canonical SMILES for N-(2,4-dimethoxyphenyl)-4-[2-(1H-indol-3-yl)ethyl]-3-methyl-5-oxo-2H-1,4-benzothiazepine-3-carboxamide is COc1ccc(NC(=O)C2(C)CSc3ccccc3C(=O)N2CCc2c[nH]c3ccccc23)c(OC)c1.
What is the InChIKey of N-(2,4-dimethoxyphenyl)-4-[2-(1H-indol-3-yl)ethyl]-3-methyl-5-oxo-2H-1,4-benzothiazepine-3-carboxamide?
The InChIKey is DJPBFODREOIASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O4S/c1-29(28(34)31-24-13-12-20(35-2)16-25(24)36-3)18-37-26-11-7-5-9-22(26)27(33)32(29)15-14-19-17-30-23-10-6-4-8-21(19)23/h4-13,16-17,30H,14-15,18H2,1-3H3,(H,31,34).
What are the key properties of N-(2,4-dimethoxyphenyl)-4-[2-(1H-indol-3-yl)ethyl]-3-methyl-5-oxo-2H-1,4-benzothiazepine-3-carboxamide?
N-(2,4-dimethoxyphenyl)-4-[2-(1H-indol-3-yl)ethyl]-3-methyl-5-oxo-2H-1,4-benzothiazepine-3-carboxamide has a molecular weight of 515.64 g/mol, XLogP of 5.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethoxyphenyl)-4-[2-(1H-indol-3-yl)ethyl]-3-methyl-5-oxo-2H-1,4-benzothiazepine-3-carboxamide is sourced from PubChem (CID 121238219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).