[4-(2,3-dihydroindol-1-ylsulfonyl)-1-methylpyrrol-2-yl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone

C25H25N3O3S — CID 22519198

IUPAC[4-(2,3-dihydroindol-1-ylsulfonyl)-1-methylpyrrol-2-yl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
SMILESCn1cc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)N1CC=C(c2ccccc2)CC1
InChIInChI=1S/C25H25N3O3S/c1-26-18-22(32(30,31)28-16-13-21-9-5-6-10-23(21)28)17-24(26)25(29)27-14-11-20(12-15-27)19-7-3-2-4-8-19/h2-11,17-18H,12-16H2,1H3
InChIKeyPKEOJHAQDQZWFN-UHFFFAOYSA-N
MW447.56 g/mol
LogP3.71
Rot. Bonds4

About [4-(2,3-dihydroindol-1-ylsulfonyl)-1-methylpyrrol-2-yl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone

[4-(2,3-dihydroindol-1-ylsulfonyl)-1-methylpyrrol-2-yl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone (PubChem CID 22519198) has the molecular formula C25H25N3O3S and a molecular weight of 447.56 g/mol. Its IUPAC name is [4-(2,3-dihydroindol-1-ylsulfonyl)-1-methylpyrrol-2-yl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone.

Molecular Properties

Compound Name[4-(2,3-dihydroindol-1-ylsulfonyl)-1-methylpyrrol-2-yl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
PubChem CID22519198
Molecular FormulaC25H25N3O3S
Molecular Weight447.56 g/mol
Exact Mass447.16
IUPAC Name[4-(2,3-dihydroindol-1-ylsulfonyl)-1-methylpyrrol-2-yl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
SMILESCn1cc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)N1CC=C(c2ccccc2)CC1
InChIInChI=1S/C25H25N3O3S/c1-26-18-22(32(30,31)28-16-13-21-9-5-6-10-23(21)28)17-24(26)25(29)27-14-11-20(12-15-27)19-7-3-2-4-8-19/h2-11,17-18H,12-16H2,1H3
InChIKeyPKEOJHAQDQZWFN-UHFFFAOYSA-N
XLogP3.71
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,3-dihydroindol-1-ylsulfonyl)-N-(2-fluorophenyl)-1-methylpyrrole-2-carboxamide
CID 22519166
4-(2,3-dihydroindol-1-ylsulfonyl)-N-[(4-fluorophenyl)methyl]-1-methylpyrrole-2-carboxamide
CID 22519208
N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide
CID 111263899
4-[3-(2,3-dihydroindol-1-ylsulfonyl)azetidin-1-yl]sulfonyl-N,1-dimethylpyrrole-2-carboxamide
CID 154852961
3,4-dihydro-2H-quinolin-1-yl-(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrol-2-yl)methanone
CID 6625642
N-(2,3-dihydroindol-1-ylsulfonyl)-1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxamide
CID 154836055
4-(2,3-dihydroindol-1-ylsulfonyl)-1-methyl-N-(2-methyl-6-propan-2-ylphenyl)pyrrole-2-carboxamide
CID 71959996
[4-(2,3-dihydroindol-1-ylsulfonyl)-1-methylpyrrol-2-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone
CID 22519237
(3-methylsulfonylphenyl)-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 38295435
(4-chloro-1-methylpyrrol-2-yl)-(3-phenyl-2,5-dihydropyrrol-1-yl)methanone
CID 167748506
4-(2,3-dihydroindol-1-ylsulfonyl)benzoic acid
CID 856543
1-(3-methylphenyl)sulfonyl-2,3-dihydroindole
CID 5010201

Frequently Asked Questions

What is the IUPAC name of [4-(2,3-dihydroindol-1-ylsulfonyl)-1-methylpyrrol-2-yl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
The IUPAC name of [4-(2,3-dihydroindol-1-ylsulfonyl)-1-methylpyrrol-2-yl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone (CID 22519198) is [4-(2,3-dihydroindol-1-ylsulfonyl)-1-methylpyrrol-2-yl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone.
What is the SMILES notation for [4-(2,3-dihydroindol-1-ylsulfonyl)-1-methylpyrrol-2-yl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
The canonical SMILES for [4-(2,3-dihydroindol-1-ylsulfonyl)-1-methylpyrrol-2-yl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone is Cn1cc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)N1CC=C(c2ccccc2)CC1.
What is the InChIKey of [4-(2,3-dihydroindol-1-ylsulfonyl)-1-methylpyrrol-2-yl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
The InChIKey is PKEOJHAQDQZWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3S/c1-26-18-22(32(30,31)28-16-13-21-9-5-6-10-23(21)28)17-24(26)25(29)27-14-11-20(12-15-27)19-7-3-2-4-8-19/h2-11,17-18H,12-16H2,1H3.
What are the key properties of [4-(2,3-dihydroindol-1-ylsulfonyl)-1-methylpyrrol-2-yl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
[4-(2,3-dihydroindol-1-ylsulfonyl)-1-methylpyrrol-2-yl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone has a molecular weight of 447.56 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3-dihydroindol-1-ylsulfonyl)-1-methylpyrrol-2-yl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone is sourced from PubChem (CID 22519198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).