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

C31H32N4O3S — CID 121238218

IUPAC4-[2-(1H-indol-3-yl)ethyl]-3-methyl-N-(4-morpholin-4-ylphenyl)-5-oxo-2H-1,4-benzothiazepine-3-carboxamide
SMILESCC1(C(=O)Nc2ccc(N3CCOCC3)cc2)CSc2ccccc2C(=O)N1CCc1c[nH]c2ccccc12
InChIInChI=1S/C31H32N4O3S/c1-31(30(37)33-23-10-12-24(13-11-23)34-16-18-38-19-17-34)21-39-28-9-5-3-7-26(28)29(36)35(31)15-14-22-20-32-27-8-4-2-6-25(22)27/h2-13,20,32H,14-19,21H2,1H3,(H,33,37)
InChIKeyCUVOBMWGMXCOGX-UHFFFAOYSA-N
MW540.69 g/mol
LogP5.19
Rot. Bonds6

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

4-[2-(1H-indol-3-yl)ethyl]-3-methyl-N-(4-morpholin-4-ylphenyl)-5-oxo-2H-1,4-benzothiazepine-3-carboxamide (PubChem CID 121238218) has the molecular formula C31H32N4O3S and a molecular weight of 540.69 g/mol. Its IUPAC name is 4-[2-(1H-indol-3-yl)ethyl]-3-methyl-N-(4-morpholin-4-ylphenyl)-5-oxo-2H-1,4-benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name4-[2-(1H-indol-3-yl)ethyl]-3-methyl-N-(4-morpholin-4-ylphenyl)-5-oxo-2H-1,4-benzothiazepine-3-carboxamide
PubChem CID121238218
Molecular FormulaC31H32N4O3S
Molecular Weight540.69 g/mol
Exact Mass540.22
IUPAC Name4-[2-(1H-indol-3-yl)ethyl]-3-methyl-N-(4-morpholin-4-ylphenyl)-5-oxo-2H-1,4-benzothiazepine-3-carboxamide
SMILESCC1(C(=O)Nc2ccc(N3CCOCC3)cc2)CSc2ccccc2C(=O)N1CCc1c[nH]c2ccccc12
InChIInChI=1S/C31H32N4O3S/c1-31(30(37)33-23-10-12-24(13-11-23)34-16-18-38-19-17-34)21-39-28-9-5-3-7-26(28)29(36)35(31)15-14-22-20-32-27-8-4-2-6-25(22)27/h2-13,20,32H,14-19,21H2,1H3,(H,33,37)
InChIKeyCUVOBMWGMXCOGX-UHFFFAOYSA-N
XLogP5.19
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.69
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-methyl-N-(4-morpholin-4-ylphenyl)-4-(3-morpholin-4-ylpropyl)-5-oxo-2H-1,4-benzothiazepine-3-carboxamide
CID 4177508
N-(2,4-dimethoxyphenyl)-4-[2-(1H-indol-3-yl)ethyl]-3-methyl-5-oxo-2H-1,4-benzothiazepine-3-carboxamide
CID 121238219
(2S)-2-[(4-tert-butylphenyl)sulfamoyl]-3-(1H-indol-3-yl)-N-(4-morpholin-4-ylphenyl)propanamide
CID 155703496
N-(2,6-dimethylphenyl)-1-[2-(1H-indol-3-yl)ethyl]-2-methyl-5-oxopyrrolidine-2-carboxamide
CID 51361531
2-[4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 4879495
N-(3-chloro-4-morpholin-4-ylphenyl)-4-(1H-indol-3-yl)butanamide
CID 20968974
(2R)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)propanamide
CID 137451312
N'-[2-(1H-indol-3-yl)ethyl]-N-(3-morpholin-4-ylpropyl)oxamide
CID 44902823
2-[[1-(1H-indol-3-yl)-1-oxopropan-2-yl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 55411340
1-[2-(1H-indol-3-yl)ethyl]-3-(2-morpholin-4-ylethyl)urea
CID 108988276
1-N-[2-(1H-indol-3-yl)ethyl]-1-N'-(4-methylphenyl)cyclopropane-1,1-dicarboxamide
CID 108978264
3-(2,4-dimethylphenyl)-1-[2-(1H-indol-3-yl)ethyl]-4-morpholin-4-ylpyrrole-2,5-dione
CID 110577918

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1H-indol-3-yl)ethyl]-3-methyl-N-(4-morpholin-4-ylphenyl)-5-oxo-2H-1,4-benzothiazepine-3-carboxamide?
The IUPAC name of 4-[2-(1H-indol-3-yl)ethyl]-3-methyl-N-(4-morpholin-4-ylphenyl)-5-oxo-2H-1,4-benzothiazepine-3-carboxamide (CID 121238218) is 4-[2-(1H-indol-3-yl)ethyl]-3-methyl-N-(4-morpholin-4-ylphenyl)-5-oxo-2H-1,4-benzothiazepine-3-carboxamide.
What is the SMILES notation for 4-[2-(1H-indol-3-yl)ethyl]-3-methyl-N-(4-morpholin-4-ylphenyl)-5-oxo-2H-1,4-benzothiazepine-3-carboxamide?
The canonical SMILES for 4-[2-(1H-indol-3-yl)ethyl]-3-methyl-N-(4-morpholin-4-ylphenyl)-5-oxo-2H-1,4-benzothiazepine-3-carboxamide is CC1(C(=O)Nc2ccc(N3CCOCC3)cc2)CSc2ccccc2C(=O)N1CCc1c[nH]c2ccccc12.
What is the InChIKey of 4-[2-(1H-indol-3-yl)ethyl]-3-methyl-N-(4-morpholin-4-ylphenyl)-5-oxo-2H-1,4-benzothiazepine-3-carboxamide?
The InChIKey is CUVOBMWGMXCOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O3S/c1-31(30(37)33-23-10-12-24(13-11-23)34-16-18-38-19-17-34)21-39-28-9-5-3-7-26(28)29(36)35(31)15-14-22-20-32-27-8-4-2-6-25(22)27/h2-13,20,32H,14-19,21H2,1H3,(H,33,37).
What are the key properties of 4-[2-(1H-indol-3-yl)ethyl]-3-methyl-N-(4-morpholin-4-ylphenyl)-5-oxo-2H-1,4-benzothiazepine-3-carboxamide?
4-[2-(1H-indol-3-yl)ethyl]-3-methyl-N-(4-morpholin-4-ylphenyl)-5-oxo-2H-1,4-benzothiazepine-3-carboxamide has a molecular weight of 540.69 g/mol, XLogP of 5.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1H-indol-3-yl)ethyl]-3-methyl-N-(4-morpholin-4-ylphenyl)-5-oxo-2H-1,4-benzothiazepine-3-carboxamide is sourced from PubChem (CID 121238218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).