1-methylsulfonyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-2,3-dihydroindole-5-carboxamide

C22H28N3O3S+ — CID 9143473

IUPAC1-methylsulfonyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-2,3-dihydroindole-5-carboxamide
SMILESCS(=O)(=O)N1CCc2cc(C(=O)NCc3ccccc3C[NH+]3CCCC3)ccc21
InChIInChI=1S/C22H27N3O3S/c1-29(27,28)25-13-10-17-14-18(8-9-21(17)25)22(26)23-15-19-6-2-3-7-20(19)16-24-11-4-5-12-24/h2-3,6-9,14H,4-5,10-13,15-16H2,1H3,(H,23,26)/p+1
InChIKeyZFYLJTTVABILGW-UHFFFAOYSA-O
MW414.55 g/mol
LogP1.12
Rot. Bonds6

About 1-methylsulfonyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-2,3-dihydroindole-5-carboxamide

1-methylsulfonyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-2,3-dihydroindole-5-carboxamide (PubChem CID 9143473) has the molecular formula C22H28N3O3S+ and a molecular weight of 414.55 g/mol. Its IUPAC name is 1-methylsulfonyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-2,3-dihydroindole-5-carboxamide.

Molecular Properties

Compound Name1-methylsulfonyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-2,3-dihydroindole-5-carboxamide
PubChem CID9143473
Molecular FormulaC22H28N3O3S+
Molecular Weight414.55 g/mol
Exact Mass414.18
IUPAC Name1-methylsulfonyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-2,3-dihydroindole-5-carboxamide
SMILESCS(=O)(=O)N1CCc2cc(C(=O)NCc3ccccc3C[NH+]3CCCC3)ccc21
InChIInChI=1S/C22H27N3O3S/c1-29(27,28)25-13-10-17-14-18(8-9-21(17)25)22(26)23-15-19-6-2-3-7-20(19)16-24-11-4-5-12-24/h2-3,6-9,14H,4-5,10-13,15-16H2,1H3,(H,23,26)/p+1
InChIKeyZFYLJTTVABILGW-UHFFFAOYSA-O
XLogP1.12
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-methylsulfonyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-2,3-dihydroindole-5-carboxamide?
The IUPAC name of 1-methylsulfonyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-2,3-dihydroindole-5-carboxamide (CID 9143473) is 1-methylsulfonyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-2,3-dihydroindole-5-carboxamide.
What is the SMILES notation for 1-methylsulfonyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-2,3-dihydroindole-5-carboxamide?
The canonical SMILES for 1-methylsulfonyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-2,3-dihydroindole-5-carboxamide is CS(=O)(=O)N1CCc2cc(C(=O)NCc3ccccc3C[NH+]3CCCC3)ccc21.
What is the InChIKey of 1-methylsulfonyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-2,3-dihydroindole-5-carboxamide?
The InChIKey is ZFYLJTTVABILGW-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H27N3O3S/c1-29(27,28)25-13-10-17-14-18(8-9-21(17)25)22(26)23-15-19-6-2-3-7-20(19)16-24-11-4-5-12-24/h2-3,6-9,14H,4-5,10-13,15-16H2,1H3,(H,23,26)/p+1.
What are the key properties of 1-methylsulfonyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-2,3-dihydroindole-5-carboxamide?
1-methylsulfonyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-2,3-dihydroindole-5-carboxamide has a molecular weight of 414.55 g/mol, XLogP of 1.12, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-2,3-dihydroindole-5-carboxamide is sourced from PubChem (CID 9143473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).