2,3-dihydroindol-1-yl-[4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methanone

C27H29N3O3S — CID 38106390

IUPAC2,3-dihydroindol-1-yl-[4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCN(Cc3ccc(C(=O)N4CCc5ccccc54)cc3)CC2)cc1
InChIInChI=1S/C27H29N3O3S/c1-21-6-12-25(13-7-21)34(32,33)29-18-16-28(17-19-29)20-22-8-10-24(11-9-22)27(31)30-15-14-23-4-2-3-5-26(23)30/h2-13H,14-20H2,1H3
InChIKeyHIEVLNUXDWCXOJ-UHFFFAOYSA-N
MW475.61 g/mol
LogP3.70
Rot. Bonds5

About 2,3-dihydroindol-1-yl-[4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methanone

2,3-dihydroindol-1-yl-[4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methanone (PubChem CID 38106390) has the molecular formula C27H29N3O3S and a molecular weight of 475.61 g/mol. Its IUPAC name is 2,3-dihydroindol-1-yl-[4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methanone.

Molecular Properties

Compound Name2,3-dihydroindol-1-yl-[4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methanone
PubChem CID38106390
Molecular FormulaC27H29N3O3S
Molecular Weight475.61 g/mol
Exact Mass475.19
IUPAC Name2,3-dihydroindol-1-yl-[4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCN(Cc3ccc(C(=O)N4CCc5ccccc54)cc3)CC2)cc1
InChIInChI=1S/C27H29N3O3S/c1-21-6-12-25(13-7-21)34(32,33)29-18-16-28(17-19-29)20-22-8-10-24(11-9-22)27(31)30-15-14-23-4-2-3-5-26(23)30/h2-13H,14-20H2,1H3
InChIKeyHIEVLNUXDWCXOJ-UHFFFAOYSA-N
XLogP3.70
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.61
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(azepan-1-ylsulfonyl)phenyl]-(2,3-dihydroindol-1-yl)methanone
CID 1158035
[4-(3,4-dihydro-2H-quinolin-1-ylmethyl)phenyl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 99950717
[4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenyl]-(4-methylpiperidin-1-yl)methanone
CID 43920450
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methanone
CID 92673416
[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]phenyl]-(4-benzylpiperazin-1-yl)methanone
CID 43922265
2,3-dihydroindol-1-yl-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methanone
CID 109061546
N-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methyl]-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 43918029
2,3-dihydroindol-1-yl-[4-[(2-methylimidazol-1-yl)methyl]phenyl]methanone
CID 43926287
[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 2128055
3,4-dihydro-2H-quinolin-1-yl-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]methanone
CID 7092245
4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[(S)-(4-methylphenyl)-phenylmethyl]benzamide
CID 99941907
1-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]-N,N-dimethyl-2,3-dihydroindole-5-sulfonamide
CID 38107052

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroindol-1-yl-[4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methanone?
The IUPAC name of 2,3-dihydroindol-1-yl-[4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methanone (CID 38106390) is 2,3-dihydroindol-1-yl-[4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methanone.
What is the SMILES notation for 2,3-dihydroindol-1-yl-[4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methanone?
The canonical SMILES for 2,3-dihydroindol-1-yl-[4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methanone is Cc1ccc(S(=O)(=O)N2CCN(Cc3ccc(C(=O)N4CCc5ccccc54)cc3)CC2)cc1.
What is the InChIKey of 2,3-dihydroindol-1-yl-[4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methanone?
The InChIKey is HIEVLNUXDWCXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3S/c1-21-6-12-25(13-7-21)34(32,33)29-18-16-28(17-19-29)20-22-8-10-24(11-9-22)27(31)30-15-14-23-4-2-3-5-26(23)30/h2-13H,14-20H2,1H3.
What are the key properties of 2,3-dihydroindol-1-yl-[4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methanone?
2,3-dihydroindol-1-yl-[4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methanone has a molecular weight of 475.61 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroindol-1-yl-[4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methanone is sourced from PubChem (CID 38106390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).