4-chloro-1,5-dimethyl-N-[4-(1H-pyrazol-5-ylamino)sulfanylphenyl]indole-2-carboxamide

C20H18ClN5OS — CID 145367749

IUPAC4-chloro-1,5-dimethyl-N-[4-(1H-pyrazol-5-ylamino)sulfanylphenyl]indole-2-carboxamide
SMILESCc1ccc2c(cc(C(=O)Nc3ccc(SNc4ccn[nH]4)cc3)n2C)c1Cl
InChIInChI=1S/C20H18ClN5OS/c1-12-3-8-16-15(19(12)21)11-17(26(16)2)20(27)23-13-4-6-14(7-5-13)28-25-18-9-10-22-24-18/h3-11H,1-2H3,(H,23,27)(H2,22,24,25)
InChIKeyJCWLSNRNKDPHMX-UHFFFAOYSA-N
MW411.92 g/mol
LogP5.23
Rot. Bonds5

About 4-chloro-1,5-dimethyl-N-[4-(1H-pyrazol-5-ylamino)sulfanylphenyl]indole-2-carboxamide

4-chloro-1,5-dimethyl-N-[4-(1H-pyrazol-5-ylamino)sulfanylphenyl]indole-2-carboxamide (PubChem CID 145367749) has the molecular formula C20H18ClN5OS and a molecular weight of 411.92 g/mol. Its IUPAC name is 4-chloro-1,5-dimethyl-N-[4-(1H-pyrazol-5-ylamino)sulfanylphenyl]indole-2-carboxamide.

Molecular Properties

Compound Name4-chloro-1,5-dimethyl-N-[4-(1H-pyrazol-5-ylamino)sulfanylphenyl]indole-2-carboxamide
PubChem CID145367749
Molecular FormulaC20H18ClN5OS
Molecular Weight411.92 g/mol
Exact Mass411.09
IUPAC Name4-chloro-1,5-dimethyl-N-[4-(1H-pyrazol-5-ylamino)sulfanylphenyl]indole-2-carboxamide
SMILESCc1ccc2c(cc(C(=O)Nc3ccc(SNc4ccn[nH]4)cc3)n2C)c1Cl
InChIInChI=1S/C20H18ClN5OS/c1-12-3-8-16-15(19(12)21)11-17(26(16)2)20(27)23-13-4-6-14(7-5-13)28-25-18-9-10-22-24-18/h3-11H,1-2H3,(H,23,27)(H2,22,24,25)
InChIKeyJCWLSNRNKDPHMX-UHFFFAOYSA-N
XLogP5.23
TPSA74.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.92
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[3-fluoro-4-(pyrazin-2-ylsulfamoyl)phenyl]-1,5-dimethylindole-2-carboxamide
CID 130420503
4,5-dichloro-1-methyl-N-(4-sulfamoylphenyl)indole-2-carboxamide
CID 130408598
4-chloro-5-fluoro-1-methyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]indole-2-carboxamide
CID 145367844
4,5-dichloro-1-methyl-N-[4-(pyrazin-2-ylsulfamoyl)phenyl]indole-2-carboxamide
CID 130420421
5-chloro-4-fluoro-1-methyl-N-[4-(1H-1,2,4-triazol-5-ylsulfamoyl)phenyl]indole-2-carboxamide
CID 130420435
4-chloro-1,5-dimethylindole-2-carboxamide;prop-1-ene
CID 145367439
1-propyl-N-(1H-pyrazol-5-yl)pyrrole-2-carboxamide
CID 61394373
N-(3-chloro-4-methylphenyl)-5-ethyl-1-methyl-4-oxopyrrolo[3,2-c]pyridine-2-carboxamide
CID 53134407
2,5-dimethyl-N-[4-(1H-pyrazol-5-yl)phenyl]pyrazole-3-carboxamide
CID 61069082
1,5-dimethyl-N-(4-methylphenyl)indole-2-carboxamide
CID 7329101
4,5-dichloro-N-[4-(4-hydroxybutan-2-ylcarbamoylsulfamoyl)phenyl]-1-methylindole-2-carboxamide
CID 130420714
N-[4-[carbamoyl(propan-2-yl)sulfamoyl]phenyl]-4-chloro-5-fluoro-1-methylindole-2-carboxamide
CID 130408703

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1,5-dimethyl-N-[4-(1H-pyrazol-5-ylamino)sulfanylphenyl]indole-2-carboxamide?
The IUPAC name of 4-chloro-1,5-dimethyl-N-[4-(1H-pyrazol-5-ylamino)sulfanylphenyl]indole-2-carboxamide (CID 145367749) is 4-chloro-1,5-dimethyl-N-[4-(1H-pyrazol-5-ylamino)sulfanylphenyl]indole-2-carboxamide.
What is the SMILES notation for 4-chloro-1,5-dimethyl-N-[4-(1H-pyrazol-5-ylamino)sulfanylphenyl]indole-2-carboxamide?
The canonical SMILES for 4-chloro-1,5-dimethyl-N-[4-(1H-pyrazol-5-ylamino)sulfanylphenyl]indole-2-carboxamide is Cc1ccc2c(cc(C(=O)Nc3ccc(SNc4ccn[nH]4)cc3)n2C)c1Cl.
What is the InChIKey of 4-chloro-1,5-dimethyl-N-[4-(1H-pyrazol-5-ylamino)sulfanylphenyl]indole-2-carboxamide?
The InChIKey is JCWLSNRNKDPHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5OS/c1-12-3-8-16-15(19(12)21)11-17(26(16)2)20(27)23-13-4-6-14(7-5-13)28-25-18-9-10-22-24-18/h3-11H,1-2H3,(H,23,27)(H2,22,24,25).
What are the key properties of 4-chloro-1,5-dimethyl-N-[4-(1H-pyrazol-5-ylamino)sulfanylphenyl]indole-2-carboxamide?
4-chloro-1,5-dimethyl-N-[4-(1H-pyrazol-5-ylamino)sulfanylphenyl]indole-2-carboxamide has a molecular weight of 411.92 g/mol, XLogP of 5.23, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1,5-dimethyl-N-[4-(1H-pyrazol-5-ylamino)sulfanylphenyl]indole-2-carboxamide is sourced from PubChem (CID 145367749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).