[3-(4-fluoroanilino)pyrrolidin-1-yl]-[4-(3-phenylindol-1-yl)sulfonylphenyl]methanone

C31H26FN3O3S — CID 67023311

IUPAC[3-(4-fluoroanilino)pyrrolidin-1-yl]-[4-(3-phenylindol-1-yl)sulfonylphenyl]methanone
SMILESO=C(c1ccc(S(=O)(=O)n2cc(-c3ccccc3)c3ccccc32)cc1)N1CCC(Nc2ccc(F)cc2)C1
InChIInChI=1S/C31H26FN3O3S/c32-24-12-14-25(15-13-24)33-26-18-19-34(20-26)31(36)23-10-16-27(17-11-23)39(37,38)35-21-29(22-6-2-1-3-7-22)28-8-4-5-9-30(28)35/h1-17,21,26,33H,18-20H2
InChIKeyBKNQSYLCOZMTHY-UHFFFAOYSA-N
MW539.63 g/mol
LogP6.01
Rot. Bonds6

About [3-(4-fluoroanilino)pyrrolidin-1-yl]-[4-(3-phenylindol-1-yl)sulfonylphenyl]methanone

[3-(4-fluoroanilino)pyrrolidin-1-yl]-[4-(3-phenylindol-1-yl)sulfonylphenyl]methanone (PubChem CID 67023311) has the molecular formula C31H26FN3O3S and a molecular weight of 539.63 g/mol. Its IUPAC name is [3-(4-fluoroanilino)pyrrolidin-1-yl]-[4-(3-phenylindol-1-yl)sulfonylphenyl]methanone.

Molecular Properties

Compound Name[3-(4-fluoroanilino)pyrrolidin-1-yl]-[4-(3-phenylindol-1-yl)sulfonylphenyl]methanone
PubChem CID67023311
Molecular FormulaC31H26FN3O3S
Molecular Weight539.63 g/mol
Exact Mass539.17
IUPAC Name[3-(4-fluoroanilino)pyrrolidin-1-yl]-[4-(3-phenylindol-1-yl)sulfonylphenyl]methanone
SMILESO=C(c1ccc(S(=O)(=O)n2cc(-c3ccccc3)c3ccccc32)cc1)N1CCC(Nc2ccc(F)cc2)C1
InChIInChI=1S/C31H26FN3O3S/c32-24-12-14-25(15-13-24)33-26-18-19-34(20-26)31(36)23-10-16-27(17-11-23)39(37,38)35-21-29(22-6-2-1-3-7-22)28-8-4-5-9-30(28)35/h1-17,21,26,33H,18-20H2
InChIKeyBKNQSYLCOZMTHY-UHFFFAOYSA-N
XLogP6.01
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.63
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4,4-difluoropiperidin-1-yl)-[4-(3-phenylindol-1-yl)sulfonylphenyl]methanone
CID 58975205
[3-[[(6-fluoro-2-pyridinyl)amino]methyl]azetidin-1-yl]-[4-(3-phenylindol-1-yl)sulfonylphenyl]methanone
CID 58975016
[(3S)-3-(4-fluoroanilino)piperidin-1-yl]-phenylmethanone
CID 25449307
(3-anilinopyrrolidin-1-yl)-[4-(benzenesulfonylmethyl)phenyl]methanone
CID 56502676
[(3S)-3-[[1-[3-(4-fluorophenyl)-1-methylindole-6-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone
CID 67288833
N-(1,2-dihydropyridazin-3-ylmethyl)-4-(3-phenylindol-1-yl)sulfonylbenzamide
CID 58855813
N-[1-(4-methylphenyl)azetidin-3-yl]-4-(3-phenylindol-1-yl)sulfonylbenzamide
CID 58855815
(4-fluorophenyl)-[4-(4-methylanilino)piperidin-1-yl]methanone
CID 3936684
(E)-N-[4-[(3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide
CID 118025506
N-[4-[(3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide
CID 154047569
(4-fluorophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride
CID 119413852
N,N-dimethyl-4-[[[4-(3-phenylindol-1-yl)sulfonylbenzoyl]amino]methyl]benzamide
CID 58975151

Frequently Asked Questions

What is the IUPAC name of [3-(4-fluoroanilino)pyrrolidin-1-yl]-[4-(3-phenylindol-1-yl)sulfonylphenyl]methanone?
The IUPAC name of [3-(4-fluoroanilino)pyrrolidin-1-yl]-[4-(3-phenylindol-1-yl)sulfonylphenyl]methanone (CID 67023311) is [3-(4-fluoroanilino)pyrrolidin-1-yl]-[4-(3-phenylindol-1-yl)sulfonylphenyl]methanone.
What is the SMILES notation for [3-(4-fluoroanilino)pyrrolidin-1-yl]-[4-(3-phenylindol-1-yl)sulfonylphenyl]methanone?
The canonical SMILES for [3-(4-fluoroanilino)pyrrolidin-1-yl]-[4-(3-phenylindol-1-yl)sulfonylphenyl]methanone is O=C(c1ccc(S(=O)(=O)n2cc(-c3ccccc3)c3ccccc32)cc1)N1CCC(Nc2ccc(F)cc2)C1.
What is the InChIKey of [3-(4-fluoroanilino)pyrrolidin-1-yl]-[4-(3-phenylindol-1-yl)sulfonylphenyl]methanone?
The InChIKey is BKNQSYLCOZMTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26FN3O3S/c32-24-12-14-25(15-13-24)33-26-18-19-34(20-26)31(36)23-10-16-27(17-11-23)39(37,38)35-21-29(22-6-2-1-3-7-22)28-8-4-5-9-30(28)35/h1-17,21,26,33H,18-20H2.
What are the key properties of [3-(4-fluoroanilino)pyrrolidin-1-yl]-[4-(3-phenylindol-1-yl)sulfonylphenyl]methanone?
[3-(4-fluoroanilino)pyrrolidin-1-yl]-[4-(3-phenylindol-1-yl)sulfonylphenyl]methanone has a molecular weight of 539.63 g/mol, XLogP of 6.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluoroanilino)pyrrolidin-1-yl]-[4-(3-phenylindol-1-yl)sulfonylphenyl]methanone is sourced from PubChem (CID 67023311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).