6-chloro-3-[3-(2,3-dihydro-1H-inden-4-yloxy)propyl]-N-methylsulfonyl-1H-indole-2-carboxamide

C22H23ClN2O4S — CID 118521974

IUPAC6-chloro-3-[3-(2,3-dihydro-1H-inden-4-yloxy)propyl]-N-methylsulfonyl-1H-indole-2-carboxamide
SMILESCS(=O)(=O)NC(=O)c1[nH]c2cc(Cl)ccc2c1CCCOc1cccc2c1CCC2
InChIInChI=1S/C22H23ClN2O4S/c1-30(27,28)25-22(26)21-18(17-11-10-15(23)13-19(17)24-21)8-4-12-29-20-9-3-6-14-5-2-7-16(14)20/h3,6,9-11,13,24H,2,4-5,7-8,12H2,1H3,(H,25,26)
InChIKeyJMEWTBALMSKQJC-UHFFFAOYSA-N
MW446.96 g/mol
LogP4.01
Rot. Bonds7

About 6-chloro-3-[3-(2,3-dihydro-1H-inden-4-yloxy)propyl]-N-methylsulfonyl-1H-indole-2-carboxamide

6-chloro-3-[3-(2,3-dihydro-1H-inden-4-yloxy)propyl]-N-methylsulfonyl-1H-indole-2-carboxamide (PubChem CID 118521974) has the molecular formula C22H23ClN2O4S and a molecular weight of 446.96 g/mol. Its IUPAC name is 6-chloro-3-[3-(2,3-dihydro-1H-inden-4-yloxy)propyl]-N-methylsulfonyl-1H-indole-2-carboxamide.

Molecular Properties

Compound Name6-chloro-3-[3-(2,3-dihydro-1H-inden-4-yloxy)propyl]-N-methylsulfonyl-1H-indole-2-carboxamide
PubChem CID118521974
Molecular FormulaC22H23ClN2O4S
Molecular Weight446.96 g/mol
Exact Mass446.11
IUPAC Name6-chloro-3-[3-(2,3-dihydro-1H-inden-4-yloxy)propyl]-N-methylsulfonyl-1H-indole-2-carboxamide
SMILESCS(=O)(=O)NC(=O)c1[nH]c2cc(Cl)ccc2c1CCCOc1cccc2c1CCC2
InChIInChI=1S/C22H23ClN2O4S/c1-30(27,28)25-22(26)21-18(17-11-10-15(23)13-19(17)24-21)8-4-12-29-20-9-3-6-14-5-2-7-16(14)20/h3,6,9-11,13,24H,2,4-5,7-8,12H2,1H3,(H,25,26)
InChIKeyJMEWTBALMSKQJC-UHFFFAOYSA-N
XLogP4.01
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.96
LogP ≤ 54.01
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-3-[3-(2,3-dihydro-1H-inden-4-yloxy)propyl]-N-methylsulfonyl-1H-indole-2-carboxamide?
The IUPAC name of 6-chloro-3-[3-(2,3-dihydro-1H-inden-4-yloxy)propyl]-N-methylsulfonyl-1H-indole-2-carboxamide (CID 118521974) is 6-chloro-3-[3-(2,3-dihydro-1H-inden-4-yloxy)propyl]-N-methylsulfonyl-1H-indole-2-carboxamide.
What is the SMILES notation for 6-chloro-3-[3-(2,3-dihydro-1H-inden-4-yloxy)propyl]-N-methylsulfonyl-1H-indole-2-carboxamide?
The canonical SMILES for 6-chloro-3-[3-(2,3-dihydro-1H-inden-4-yloxy)propyl]-N-methylsulfonyl-1H-indole-2-carboxamide is CS(=O)(=O)NC(=O)c1[nH]c2cc(Cl)ccc2c1CCCOc1cccc2c1CCC2.
What is the InChIKey of 6-chloro-3-[3-(2,3-dihydro-1H-inden-4-yloxy)propyl]-N-methylsulfonyl-1H-indole-2-carboxamide?
The InChIKey is JMEWTBALMSKQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O4S/c1-30(27,28)25-22(26)21-18(17-11-10-15(23)13-19(17)24-21)8-4-12-29-20-9-3-6-14-5-2-7-16(14)20/h3,6,9-11,13,24H,2,4-5,7-8,12H2,1H3,(H,25,26).
What are the key properties of 6-chloro-3-[3-(2,3-dihydro-1H-inden-4-yloxy)propyl]-N-methylsulfonyl-1H-indole-2-carboxamide?
6-chloro-3-[3-(2,3-dihydro-1H-inden-4-yloxy)propyl]-N-methylsulfonyl-1H-indole-2-carboxamide has a molecular weight of 446.96 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[3-(2,3-dihydro-1H-inden-4-yloxy)propyl]-N-methylsulfonyl-1H-indole-2-carboxamide is sourced from PubChem (CID 118521974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).