[4-(azepan-1-ylsulfonyl)-1,3,5-trimethylpyrrol-2-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone

C23H31N3O3S — CID 53059760

IUPAC[4-(azepan-1-ylsulfonyl)-1,3,5-trimethylpyrrol-2-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone
SMILESCc1c(S(=O)(=O)N2CCCCCC2)c(C)n(C)c1C(=O)N1c2ccccc2CC1C
InChIInChI=1S/C23H31N3O3S/c1-16-15-19-11-7-8-12-20(19)26(16)23(27)21-17(2)22(18(3)24(21)4)30(28,29)25-13-9-5-6-10-14-25/h7-8,11-12,16H,5-6,9-10,13-15H2,1-4H3
InChIKeyPISOYMNGRNPODB-UHFFFAOYSA-N
MW429.59 g/mol
LogP3.80
Rot. Bonds3

About [4-(azepan-1-ylsulfonyl)-1,3,5-trimethylpyrrol-2-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone

[4-(azepan-1-ylsulfonyl)-1,3,5-trimethylpyrrol-2-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone (PubChem CID 53059760) has the molecular formula C23H31N3O3S and a molecular weight of 429.59 g/mol. Its IUPAC name is [4-(azepan-1-ylsulfonyl)-1,3,5-trimethylpyrrol-2-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone.

Molecular Properties

Compound Name[4-(azepan-1-ylsulfonyl)-1,3,5-trimethylpyrrol-2-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone
PubChem CID53059760
Molecular FormulaC23H31N3O3S
Molecular Weight429.59 g/mol
Exact Mass429.21
IUPAC Name[4-(azepan-1-ylsulfonyl)-1,3,5-trimethylpyrrol-2-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone
SMILESCc1c(S(=O)(=O)N2CCCCCC2)c(C)n(C)c1C(=O)N1c2ccccc2CC1C
InChIInChI=1S/C23H31N3O3S/c1-16-15-19-11-7-8-12-20(19)26(16)23(27)21-17(2)22(18(3)24(21)4)30(28,29)25-13-9-5-6-10-14-25/h7-8,11-12,16H,5-6,9-10,13-15H2,1-4H3
InChIKeyPISOYMNGRNPODB-UHFFFAOYSA-N
XLogP3.80
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-methyl-2,3-dihydroindol-1-yl)-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 3449994
(2-methyl-2,3-dihydroindol-1-yl)-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]methanone
CID 51147421
[(2R)-2-methyl-2,3-dihydroindol-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone
CID 1157344
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 4803148
1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1174634
3-(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one
CID 92710873
(2-methyl-2,3-dihydroindol-1-yl)-phenylmethanone
CID 15274130
[1-(benzenesulfonyl)piperidin-3-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 133159675
(2-methyl-2,3-dihydroindol-1-yl)-(5-piperidin-1-yl-2-pyridinyl)methanone
CID 109182883
[(3R)-1-ethylsulfonylpiperidin-3-yl]-[(2S)-2-methyl-2,3-dihydroindol-1-yl]methanone
CID 95118895
(2-methyl-2,3-dihydroindol-1-yl)-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone
CID 109063460
1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-(2-piperidin-1-yl-5-piperidin-1-ylsulfonylanilino)ethanone
CID 25390599

Frequently Asked Questions

What is the IUPAC name of [4-(azepan-1-ylsulfonyl)-1,3,5-trimethylpyrrol-2-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone?
The IUPAC name of [4-(azepan-1-ylsulfonyl)-1,3,5-trimethylpyrrol-2-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone (CID 53059760) is [4-(azepan-1-ylsulfonyl)-1,3,5-trimethylpyrrol-2-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone.
What is the SMILES notation for [4-(azepan-1-ylsulfonyl)-1,3,5-trimethylpyrrol-2-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone?
The canonical SMILES for [4-(azepan-1-ylsulfonyl)-1,3,5-trimethylpyrrol-2-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone is Cc1c(S(=O)(=O)N2CCCCCC2)c(C)n(C)c1C(=O)N1c2ccccc2CC1C.
What is the InChIKey of [4-(azepan-1-ylsulfonyl)-1,3,5-trimethylpyrrol-2-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone?
The InChIKey is PISOYMNGRNPODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3S/c1-16-15-19-11-7-8-12-20(19)26(16)23(27)21-17(2)22(18(3)24(21)4)30(28,29)25-13-9-5-6-10-14-25/h7-8,11-12,16H,5-6,9-10,13-15H2,1-4H3.
What are the key properties of [4-(azepan-1-ylsulfonyl)-1,3,5-trimethylpyrrol-2-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone?
[4-(azepan-1-ylsulfonyl)-1,3,5-trimethylpyrrol-2-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone has a molecular weight of 429.59 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(azepan-1-ylsulfonyl)-1,3,5-trimethylpyrrol-2-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone is sourced from PubChem (CID 53059760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).