N-benzyl-5-chloro-2-hydroxy-N-methyl-3-(thiophene-2-carbonyl)indole-1-carboxamide

C22H17ClN2O3S — CID 10598451

IUPACN-benzyl-5-chloro-2-hydroxy-N-methyl-3-(thiophene-2-carbonyl)indole-1-carboxamide
SMILESCN(Cc1ccccc1)C(=O)n1c(O)c(C(=O)c2cccs2)c2cc(Cl)ccc21
InChIInChI=1S/C22H17ClN2O3S/c1-24(13-14-6-3-2-4-7-14)22(28)25-17-10-9-15(23)12-16(17)19(21(25)27)20(26)18-8-5-11-29-18/h2-12,27H,13H2,1H3
InChIKeyLKQUEKCEMATHBA-UHFFFAOYSA-N
MW424.91 g/mol
LogP5.39
Rot. Bonds4

About N-benzyl-5-chloro-2-hydroxy-N-methyl-3-(thiophene-2-carbonyl)indole-1-carboxamide

N-benzyl-5-chloro-2-hydroxy-N-methyl-3-(thiophene-2-carbonyl)indole-1-carboxamide (PubChem CID 10598451) has the molecular formula C22H17ClN2O3S and a molecular weight of 424.91 g/mol. Its IUPAC name is N-benzyl-5-chloro-2-hydroxy-N-methyl-3-(thiophene-2-carbonyl)indole-1-carboxamide.

Molecular Properties

Compound NameN-benzyl-5-chloro-2-hydroxy-N-methyl-3-(thiophene-2-carbonyl)indole-1-carboxamide
PubChem CID10598451
Molecular FormulaC22H17ClN2O3S
Molecular Weight424.91 g/mol
Exact Mass424.06
IUPAC NameN-benzyl-5-chloro-2-hydroxy-N-methyl-3-(thiophene-2-carbonyl)indole-1-carboxamide
SMILESCN(Cc1ccccc1)C(=O)n1c(O)c(C(=O)c2cccs2)c2cc(Cl)ccc21
InChIInChI=1S/C22H17ClN2O3S/c1-24(13-14-6-3-2-4-7-14)22(28)25-17-10-9-15(23)12-16(17)19(21(25)27)20(26)18-8-5-11-29-18/h2-12,27H,13H2,1H3
InChIKeyLKQUEKCEMATHBA-UHFFFAOYSA-N
XLogP5.39
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.91
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-chloro-2-hydroxy-N-methyl-3-(thiophene-2-carbonyl)indole-1-carboxamide?
The IUPAC name of N-benzyl-5-chloro-2-hydroxy-N-methyl-3-(thiophene-2-carbonyl)indole-1-carboxamide (CID 10598451) is N-benzyl-5-chloro-2-hydroxy-N-methyl-3-(thiophene-2-carbonyl)indole-1-carboxamide.
What is the SMILES notation for N-benzyl-5-chloro-2-hydroxy-N-methyl-3-(thiophene-2-carbonyl)indole-1-carboxamide?
The canonical SMILES for N-benzyl-5-chloro-2-hydroxy-N-methyl-3-(thiophene-2-carbonyl)indole-1-carboxamide is CN(Cc1ccccc1)C(=O)n1c(O)c(C(=O)c2cccs2)c2cc(Cl)ccc21.
What is the InChIKey of N-benzyl-5-chloro-2-hydroxy-N-methyl-3-(thiophene-2-carbonyl)indole-1-carboxamide?
The InChIKey is LKQUEKCEMATHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2O3S/c1-24(13-14-6-3-2-4-7-14)22(28)25-17-10-9-15(23)12-16(17)19(21(25)27)20(26)18-8-5-11-29-18/h2-12,27H,13H2,1H3.
What are the key properties of N-benzyl-5-chloro-2-hydroxy-N-methyl-3-(thiophene-2-carbonyl)indole-1-carboxamide?
N-benzyl-5-chloro-2-hydroxy-N-methyl-3-(thiophene-2-carbonyl)indole-1-carboxamide has a molecular weight of 424.91 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-chloro-2-hydroxy-N-methyl-3-(thiophene-2-carbonyl)indole-1-carboxamide is sourced from PubChem (CID 10598451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).