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

C23H30N3O3S+ — CID 9143339

IUPAC(2S)-2-methyl-1-methylsulfonyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-2,3-dihydroindole-5-carboxamide
SMILESC[C@H]1Cc2cc(C(=O)NCc3ccccc3C[NH+]3CCCC3)ccc2N1S(C)(=O)=O
InChIInChI=1S/C23H29N3O3S/c1-17-13-21-14-18(9-10-22(21)26(17)30(2,28)29)23(27)24-15-19-7-3-4-8-20(19)16-25-11-5-6-12-25/h3-4,7-10,14,17H,5-6,11-13,15-16H2,1-2H3,(H,24,27)/p+1/t17-/m0/s1
InChIKeyISFLIKYDITTYCN-KRWDZBQOSA-O
MW428.58 g/mol
LogP1.51
Rot. Bonds6

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

(2S)-2-methyl-1-methylsulfonyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-2,3-dihydroindole-5-carboxamide (PubChem CID 9143339) has the molecular formula C23H30N3O3S+ and a molecular weight of 428.58 g/mol. Its IUPAC name is (2S)-2-methyl-1-methylsulfonyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-2,3-dihydroindole-5-carboxamide.

Molecular Properties

Compound Name(2S)-2-methyl-1-methylsulfonyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-2,3-dihydroindole-5-carboxamide
PubChem CID9143339
Molecular FormulaC23H30N3O3S+
Molecular Weight428.58 g/mol
Exact Mass428.20
IUPAC Name(2S)-2-methyl-1-methylsulfonyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-2,3-dihydroindole-5-carboxamide
SMILESC[C@H]1Cc2cc(C(=O)NCc3ccccc3C[NH+]3CCCC3)ccc2N1S(C)(=O)=O
InChIInChI=1S/C23H29N3O3S/c1-17-13-21-14-18(9-10-22(21)26(17)30(2,28)29)23(27)24-15-19-7-3-4-8-20(19)16-25-11-5-6-12-25/h3-4,7-10,14,17H,5-6,11-13,15-16H2,1-2H3,(H,24,27)/p+1/t17-/m0/s1
InChIKeyISFLIKYDITTYCN-KRWDZBQOSA-O
XLogP1.51
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 51.51
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]-2,3-dihydroindole-5-carboxamide
CID 9143473
1-methylsulfonyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxamide
CID 9463690
(2S)-N-(furan-2-ylmethyl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 9034464
(2R)-N-(2-methoxyethyl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 41452572
(2S)-2-methyl-1-methylsulfonyl-N-(2-phenylsulfanylethyl)-2,3-dihydroindole-5-carboxamide
CID 9483091
(2R)-N-[2-(dimethylamino)-2-oxoethyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 9481018
(2S)-N-(3-methoxypropyl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 41452577
N-hexyl-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 46515794
2-methyl-1-methylsulfonyl-N'-(2-naphthalen-1-ylacetyl)-2,3-dihydroindole-5-carbohydrazide
CID 42932764
2-methyl-1-methylsulfonyl-N-phenyl-2,3-dihydroindole-5-carboxamide
CID 17018183
2-methyl-1-methylsulfonyl-N-[[3-(phenoxymethyl)phenyl]methyl]-2,3-dihydroindole-5-carboxamide
CID 55903871
N-[(2-methoxynaphthalen-1-yl)methyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 55567472

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-1-methylsulfonyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-2,3-dihydroindole-5-carboxamide?
The IUPAC name of (2S)-2-methyl-1-methylsulfonyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-2,3-dihydroindole-5-carboxamide (CID 9143339) is (2S)-2-methyl-1-methylsulfonyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-2,3-dihydroindole-5-carboxamide.
What is the SMILES notation for (2S)-2-methyl-1-methylsulfonyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-2,3-dihydroindole-5-carboxamide?
The canonical SMILES for (2S)-2-methyl-1-methylsulfonyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-2,3-dihydroindole-5-carboxamide is C[C@H]1Cc2cc(C(=O)NCc3ccccc3C[NH+]3CCCC3)ccc2N1S(C)(=O)=O.
What is the InChIKey of (2S)-2-methyl-1-methylsulfonyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-2,3-dihydroindole-5-carboxamide?
The InChIKey is ISFLIKYDITTYCN-KRWDZBQOSA-O. The full InChI is InChI=1S/C23H29N3O3S/c1-17-13-21-14-18(9-10-22(21)26(17)30(2,28)29)23(27)24-15-19-7-3-4-8-20(19)16-25-11-5-6-12-25/h3-4,7-10,14,17H,5-6,11-13,15-16H2,1-2H3,(H,24,27)/p+1/t17-/m0/s1.
What are the key properties of (2S)-2-methyl-1-methylsulfonyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-2,3-dihydroindole-5-carboxamide?
(2S)-2-methyl-1-methylsulfonyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-2,3-dihydroindole-5-carboxamide has a molecular weight of 428.58 g/mol, XLogP of 1.51, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-1-methylsulfonyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-2,3-dihydroindole-5-carboxamide is sourced from PubChem (CID 9143339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).