5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N'-(2-hydroxyethyl)-1H-indole-2-carbohydrazide

C19H20ClN3O4S — CID 510647

IUPAC5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N'-(2-hydroxyethyl)-1H-indole-2-carbohydrazide
SMILESCc1cc(C)cc(S(=O)(=O)c2c(C(=O)NNCCO)[nH]c3ccc(Cl)cc23)c1
InChIInChI=1S/C19H20ClN3O4S/c1-11-7-12(2)9-14(8-11)28(26,27)18-15-10-13(20)3-4-16(15)22-17(18)19(25)23-21-5-6-24/h3-4,7-10,21-22,24H,5-6H2,1-2H3,(H,23,25)
InChIKeyXAOANWPRTZIZKN-UHFFFAOYSA-N
MW421.91 g/mol
LogP2.50
Rot. Bonds6

About 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N'-(2-hydroxyethyl)-1H-indole-2-carbohydrazide

5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N'-(2-hydroxyethyl)-1H-indole-2-carbohydrazide (PubChem CID 510647) has the molecular formula C19H20ClN3O4S and a molecular weight of 421.91 g/mol. Its IUPAC name is 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N'-(2-hydroxyethyl)-1H-indole-2-carbohydrazide.

Molecular Properties

Compound Name5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N'-(2-hydroxyethyl)-1H-indole-2-carbohydrazide
PubChem CID510647
Molecular FormulaC19H20ClN3O4S
Molecular Weight421.91 g/mol
Exact Mass421.09
IUPAC Name5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N'-(2-hydroxyethyl)-1H-indole-2-carbohydrazide
SMILESCc1cc(C)cc(S(=O)(=O)c2c(C(=O)NNCCO)[nH]c3ccc(Cl)cc23)c1
InChIInChI=1S/C19H20ClN3O4S/c1-11-7-12(2)9-14(8-11)28(26,27)18-15-10-13(20)3-4-16(15)22-17(18)19(25)23-21-5-6-24/h3-4,7-10,21-22,24H,5-6H2,1-2H3,(H,23,25)
InChIKeyXAOANWPRTZIZKN-UHFFFAOYSA-N
XLogP2.50
TPSA111.29 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.91
LogP ≤ 52.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N'-(2-hydroxyethyl)-1H-indole-2-carbohydrazide?
The IUPAC name of 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N'-(2-hydroxyethyl)-1H-indole-2-carbohydrazide (CID 510647) is 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N'-(2-hydroxyethyl)-1H-indole-2-carbohydrazide.
What is the SMILES notation for 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N'-(2-hydroxyethyl)-1H-indole-2-carbohydrazide?
The canonical SMILES for 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N'-(2-hydroxyethyl)-1H-indole-2-carbohydrazide is Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NNCCO)[nH]c3ccc(Cl)cc23)c1.
What is the InChIKey of 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N'-(2-hydroxyethyl)-1H-indole-2-carbohydrazide?
The InChIKey is XAOANWPRTZIZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O4S/c1-11-7-12(2)9-14(8-11)28(26,27)18-15-10-13(20)3-4-16(15)22-17(18)19(25)23-21-5-6-24/h3-4,7-10,21-22,24H,5-6H2,1-2H3,(H,23,25).
What are the key properties of 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N'-(2-hydroxyethyl)-1H-indole-2-carbohydrazide?
5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N'-(2-hydroxyethyl)-1H-indole-2-carbohydrazide has a molecular weight of 421.91 g/mol, XLogP of 2.50, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N'-(2-hydroxyethyl)-1H-indole-2-carbohydrazide is sourced from PubChem (CID 510647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).