6-chloro-N-methylsulfonyl-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxamide

C23H21ClN2O4S — CID 90085661

IUPAC6-chloro-N-methylsulfonyl-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxamide
SMILESCS(=O)(=O)NC(=O)c1[nH]c2cc(Cl)ccc2c1CCCOc1cccc2ccccc12
InChIInChI=1S/C23H21ClN2O4S/c1-31(28,29)26-23(27)22-19(18-12-11-16(24)14-20(18)25-22)9-5-13-30-21-10-4-7-15-6-2-3-8-17(15)21/h2-4,6-8,10-12,14,25H,5,9,13H2,1H3,(H,26,27)
InChIKeyUTSWEVNFLYKBLS-UHFFFAOYSA-N
MW456.95 g/mol
LogP4.68
Rot. Bonds7

About 6-chloro-N-methylsulfonyl-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxamide

6-chloro-N-methylsulfonyl-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxamide (PubChem CID 90085661) has the molecular formula C23H21ClN2O4S and a molecular weight of 456.95 g/mol. Its IUPAC name is 6-chloro-N-methylsulfonyl-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxamide.

Molecular Properties

Compound Name6-chloro-N-methylsulfonyl-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxamide
PubChem CID90085661
Molecular FormulaC23H21ClN2O4S
Molecular Weight456.95 g/mol
Exact Mass456.09
IUPAC Name6-chloro-N-methylsulfonyl-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxamide
SMILESCS(=O)(=O)NC(=O)c1[nH]c2cc(Cl)ccc2c1CCCOc1cccc2ccccc12
InChIInChI=1S/C23H21ClN2O4S/c1-31(28,29)26-23(27)22-19(18-12-11-16(24)14-20(18)25-22)9-5-13-30-21-10-4-7-15-6-2-3-8-17(15)21/h2-4,6-8,10-12,14,25H,5,9,13H2,1H3,(H,26,27)
InChIKeyUTSWEVNFLYKBLS-UHFFFAOYSA-N
XLogP4.68
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.95
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-methylsulfonyl-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxamide?
The IUPAC name of 6-chloro-N-methylsulfonyl-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxamide (CID 90085661) is 6-chloro-N-methylsulfonyl-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxamide.
What is the SMILES notation for 6-chloro-N-methylsulfonyl-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxamide?
The canonical SMILES for 6-chloro-N-methylsulfonyl-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxamide is CS(=O)(=O)NC(=O)c1[nH]c2cc(Cl)ccc2c1CCCOc1cccc2ccccc12.
What is the InChIKey of 6-chloro-N-methylsulfonyl-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxamide?
The InChIKey is UTSWEVNFLYKBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O4S/c1-31(28,29)26-23(27)22-19(18-12-11-16(24)14-20(18)25-22)9-5-13-30-21-10-4-7-15-6-2-3-8-17(15)21/h2-4,6-8,10-12,14,25H,5,9,13H2,1H3,(H,26,27).
What are the key properties of 6-chloro-N-methylsulfonyl-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxamide?
6-chloro-N-methylsulfonyl-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxamide has a molecular weight of 456.95 g/mol, XLogP of 4.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-methylsulfonyl-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxamide is sourced from PubChem (CID 90085661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).