2,3-dihydroindol-1-yl-[1-[(3-methylphenyl)methylsulfonyl]piperidin-4-yl]methanone

C22H26N2O3S — CID 38006990

IUPAC2,3-dihydroindol-1-yl-[1-[(3-methylphenyl)methylsulfonyl]piperidin-4-yl]methanone
SMILESCc1cccc(CS(=O)(=O)N2CCC(C(=O)N3CCc4ccccc43)CC2)c1
InChIInChI=1S/C22H26N2O3S/c1-17-5-4-6-18(15-17)16-28(26,27)23-12-9-20(10-13-23)22(25)24-14-11-19-7-2-3-8-21(19)24/h2-8,15,20H,9-14,16H2,1H3
InChIKeyKRKHSBHOHKRHHK-UHFFFAOYSA-N
MW398.53 g/mol
LogP3.13
Rot. Bonds4

About 2,3-dihydroindol-1-yl-[1-[(3-methylphenyl)methylsulfonyl]piperidin-4-yl]methanone

2,3-dihydroindol-1-yl-[1-[(3-methylphenyl)methylsulfonyl]piperidin-4-yl]methanone (PubChem CID 38006990) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is 2,3-dihydroindol-1-yl-[1-[(3-methylphenyl)methylsulfonyl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name2,3-dihydroindol-1-yl-[1-[(3-methylphenyl)methylsulfonyl]piperidin-4-yl]methanone
PubChem CID38006990
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC Name2,3-dihydroindol-1-yl-[1-[(3-methylphenyl)methylsulfonyl]piperidin-4-yl]methanone
SMILESCc1cccc(CS(=O)(=O)N2CCC(C(=O)N3CCc4ccccc43)CC2)c1
InChIInChI=1S/C22H26N2O3S/c1-17-5-4-6-18(15-17)16-28(26,27)23-12-9-20(10-13-23)22(25)24-14-11-19-7-2-3-8-21(19)24/h2-8,15,20H,9-14,16H2,1H3
InChIKeyKRKHSBHOHKRHHK-UHFFFAOYSA-N
XLogP3.13
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[1-[(4-chlorophenyl)methylsulfonyl]piperidin-4-yl]-(2,3-dihydroindol-1-yl)methanone
CID 92679158
1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxylic acid
CID 91671442
N,N-dimethyl-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 46265543
cyclopropyl-[4-[(3-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]methanone
CID 110797103
3,4-dihydro-2H-quinolin-1-yl-(1-propylsulfonylpiperidin-4-yl)methanone
CID 113006349
[1-[3-(benzenesulfonylmethyl)benzoyl]piperidin-4-yl]-(2,3-dihydroindol-1-yl)methanone
CID 166197260
1-[(3-methylphenyl)methylsulfonyl]-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-4-carboxamide
CID 99952977
1-ethylsulfonyl-4-[(3-methylphenyl)methylsulfonyl]piperazine
CID 110819012
2,3-dihydroindol-1-yl-[1-[2-(4-methylpyrazol-1-yl)ethyl]piperidin-4-yl]methanone
CID 172891765
cyclopropyl-[4-(2,3-dihydroindole-1-carbonyl)piperidin-1-yl]methanone
CID 26290467
3,4-dihydro-2H-quinolin-1-yl-[1-(3-methylbenzoyl)piperidin-4-yl]methanone
CID 113006321
2,3-dihydroindol-1-yl-[(3S)-1-propylsulfonylpiperidin-3-yl]methanone
CID 51943375

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroindol-1-yl-[1-[(3-methylphenyl)methylsulfonyl]piperidin-4-yl]methanone?
The IUPAC name of 2,3-dihydroindol-1-yl-[1-[(3-methylphenyl)methylsulfonyl]piperidin-4-yl]methanone (CID 38006990) is 2,3-dihydroindol-1-yl-[1-[(3-methylphenyl)methylsulfonyl]piperidin-4-yl]methanone.
What is the SMILES notation for 2,3-dihydroindol-1-yl-[1-[(3-methylphenyl)methylsulfonyl]piperidin-4-yl]methanone?
The canonical SMILES for 2,3-dihydroindol-1-yl-[1-[(3-methylphenyl)methylsulfonyl]piperidin-4-yl]methanone is Cc1cccc(CS(=O)(=O)N2CCC(C(=O)N3CCc4ccccc43)CC2)c1.
What is the InChIKey of 2,3-dihydroindol-1-yl-[1-[(3-methylphenyl)methylsulfonyl]piperidin-4-yl]methanone?
The InChIKey is KRKHSBHOHKRHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-17-5-4-6-18(15-17)16-28(26,27)23-12-9-20(10-13-23)22(25)24-14-11-19-7-2-3-8-21(19)24/h2-8,15,20H,9-14,16H2,1H3.
What are the key properties of 2,3-dihydroindol-1-yl-[1-[(3-methylphenyl)methylsulfonyl]piperidin-4-yl]methanone?
2,3-dihydroindol-1-yl-[1-[(3-methylphenyl)methylsulfonyl]piperidin-4-yl]methanone has a molecular weight of 398.53 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroindol-1-yl-[1-[(3-methylphenyl)methylsulfonyl]piperidin-4-yl]methanone is sourced from PubChem (CID 38006990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).