[1-(benzenesulfonyl)-5-phenylindol-2-yl]-[4-[3-(dimethylamino)propyl]piperazin-1-yl]methanone

C30H34N4O3S — CID 44533212

IUPAC[1-(benzenesulfonyl)-5-phenylindol-2-yl]-[4-[3-(dimethylamino)propyl]piperazin-1-yl]methanone
SMILESCN(C)CCCN1CCN(C(=O)c2cc3cc(-c4ccccc4)ccc3n2S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C30H34N4O3S/c1-31(2)16-9-17-32-18-20-33(21-19-32)30(35)29-23-26-22-25(24-10-5-3-6-11-24)14-15-28(26)34(29)38(36,37)27-12-7-4-8-13-27/h3-8,10-15,22-23H,9,16-21H2,1-2H3
InChIKeyAZCRYXASTAMLLA-UHFFFAOYSA-N
MW530.69 g/mol
LogP4.25
Rot. Bonds8

About [1-(benzenesulfonyl)-5-phenylindol-2-yl]-[4-[3-(dimethylamino)propyl]piperazin-1-yl]methanone

[1-(benzenesulfonyl)-5-phenylindol-2-yl]-[4-[3-(dimethylamino)propyl]piperazin-1-yl]methanone (PubChem CID 44533212) has the molecular formula C30H34N4O3S and a molecular weight of 530.69 g/mol. Its IUPAC name is [1-(benzenesulfonyl)-5-phenylindol-2-yl]-[4-[3-(dimethylamino)propyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(benzenesulfonyl)-5-phenylindol-2-yl]-[4-[3-(dimethylamino)propyl]piperazin-1-yl]methanone
PubChem CID44533212
Molecular FormulaC30H34N4O3S
Molecular Weight530.69 g/mol
Exact Mass530.24
IUPAC Name[1-(benzenesulfonyl)-5-phenylindol-2-yl]-[4-[3-(dimethylamino)propyl]piperazin-1-yl]methanone
SMILESCN(C)CCCN1CCN(C(=O)c2cc3cc(-c4ccccc4)ccc3n2S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C30H34N4O3S/c1-31(2)16-9-17-32-18-20-33(21-19-32)30(35)29-23-26-22-25(24-10-5-3-6-11-24)14-15-28(26)34(29)38(36,37)27-12-7-4-8-13-27/h3-8,10-15,22-23H,9,16-21H2,1-2H3
InChIKeyAZCRYXASTAMLLA-UHFFFAOYSA-N
XLogP4.25
TPSA65.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.69
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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(6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[(3-methylphenyl)methyl]piperazin-2-one
CID 122600763
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CID 365677
2-(3,5-dimethylphenyl)-3-[2-[4-[4-(methanesulfonamido)phenyl]butylamino]ethyl]-N,N-bis(2-methylpropyl)-1H-indole-5-carboxamide
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(2-Cyclopentyl-4-(ethylsulfonyl)-1,2,3,4-tetrahydropyrrolo[3,4-b]indol-7-yl)(4-methylpiperidin-1-yl)methanone
CID 24901353
N-tert-butyl-2-(3,5-dimethylphenyl)-N-ethyl-3-[2-[4-[4-(methanesulfonamido)phenyl]butylamino]ethyl]-1H-indole-5-carboxamide
CID 44292874
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Frequently Asked Questions

What is the IUPAC name of [1-(benzenesulfonyl)-5-phenylindol-2-yl]-[4-[3-(dimethylamino)propyl]piperazin-1-yl]methanone?
The IUPAC name of [1-(benzenesulfonyl)-5-phenylindol-2-yl]-[4-[3-(dimethylamino)propyl]piperazin-1-yl]methanone (CID 44533212) is [1-(benzenesulfonyl)-5-phenylindol-2-yl]-[4-[3-(dimethylamino)propyl]piperazin-1-yl]methanone.
What is the SMILES notation for [1-(benzenesulfonyl)-5-phenylindol-2-yl]-[4-[3-(dimethylamino)propyl]piperazin-1-yl]methanone?
The canonical SMILES for [1-(benzenesulfonyl)-5-phenylindol-2-yl]-[4-[3-(dimethylamino)propyl]piperazin-1-yl]methanone is CN(C)CCCN1CCN(C(=O)c2cc3cc(-c4ccccc4)ccc3n2S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of [1-(benzenesulfonyl)-5-phenylindol-2-yl]-[4-[3-(dimethylamino)propyl]piperazin-1-yl]methanone?
The InChIKey is AZCRYXASTAMLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O3S/c1-31(2)16-9-17-32-18-20-33(21-19-32)30(35)29-23-26-22-25(24-10-5-3-6-11-24)14-15-28(26)34(29)38(36,37)27-12-7-4-8-13-27/h3-8,10-15,22-23H,9,16-21H2,1-2H3.
What are the key properties of [1-(benzenesulfonyl)-5-phenylindol-2-yl]-[4-[3-(dimethylamino)propyl]piperazin-1-yl]methanone?
[1-(benzenesulfonyl)-5-phenylindol-2-yl]-[4-[3-(dimethylamino)propyl]piperazin-1-yl]methanone has a molecular weight of 530.69 g/mol, XLogP of 4.25, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzenesulfonyl)-5-phenylindol-2-yl]-[4-[3-(dimethylamino)propyl]piperazin-1-yl]methanone is sourced from PubChem (CID 44533212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).