[1-methylsulfonyl-3-(piperidin-1-ylmethyl)indol-6-yl]-(4-propan-2-ylpiperazin-1-yl)methanone

C23H34N4O3S — CID 25062200

IUPAC[1-methylsulfonyl-3-(piperidin-1-ylmethyl)indol-6-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
SMILESCC(C)N1CCN(C(=O)c2ccc3c(CN4CCCCC4)cn(S(C)(=O)=O)c3c2)CC1
InChIInChI=1S/C23H34N4O3S/c1-18(2)25-11-13-26(14-12-25)23(28)19-7-8-21-20(16-24-9-5-4-6-10-24)17-27(22(21)15-19)31(3,29)30/h7-8,15,17-18H,4-6,9-14,16H2,1-3H3
InChIKeyGHFVTTNBOLMPRU-UHFFFAOYSA-N
MW446.62 g/mol
LogP2.60
Rot. Bonds5

About [1-methylsulfonyl-3-(piperidin-1-ylmethyl)indol-6-yl]-(4-propan-2-ylpiperazin-1-yl)methanone

[1-methylsulfonyl-3-(piperidin-1-ylmethyl)indol-6-yl]-(4-propan-2-ylpiperazin-1-yl)methanone (PubChem CID 25062200) has the molecular formula C23H34N4O3S and a molecular weight of 446.62 g/mol. Its IUPAC name is [1-methylsulfonyl-3-(piperidin-1-ylmethyl)indol-6-yl]-(4-propan-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-methylsulfonyl-3-(piperidin-1-ylmethyl)indol-6-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
PubChem CID25062200
Molecular FormulaC23H34N4O3S
Molecular Weight446.62 g/mol
Exact Mass446.24
IUPAC Name[1-methylsulfonyl-3-(piperidin-1-ylmethyl)indol-6-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
SMILESCC(C)N1CCN(C(=O)c2ccc3c(CN4CCCCC4)cn(S(C)(=O)=O)c3c2)CC1
InChIInChI=1S/C23H34N4O3S/c1-18(2)25-11-13-26(14-12-25)23(28)19-7-8-21-20(16-24-9-5-4-6-10-24)17-27(22(21)15-19)31(3,29)30/h7-8,15,17-18H,4-6,9-14,16H2,1-3H3
InChIKeyGHFVTTNBOLMPRU-UHFFFAOYSA-N
XLogP2.60
TPSA65.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.62
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

LY-517717
CID 9939865
N-{1-[1,1-di(pyridin-2-yl)ethyl]-6-(1-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)-1H-indol-4-yl}ethanesulfonamide
CID 146036007
indole-based 6-membered lactam, (R)-4a
CID 15604844
Indole-based 6-membered lactam, 4d
CID 44143549
(4-isopropylpiperazin-1-yl)(3-(morpholinomethyl)-1H-indol-6-yl)methanone
CID 24783527
(4-cyclopropylpiperazin-1-yl)(3-(morpholinomethyl)-1H-indol-6-yl)methanone
CID 25061409
(4-cyclobutylpiperazin-1-yl)(3-(morpholinomethyl)-1H-indol-6-yl)methanone
CID 25061410
(4-isopropylpiperazin-1-yl)(3-(piperidin-1-ylmethyl)-1H-indol-6-yl)methanone
CID 25061924
(S)-5-methyl-2-(quinuclidin-3-yl)-2,3-dihydropyrrolo[4,3,2-de]isoquinolin-1(5H)-one
CID 53316626
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-(4-piperazin-1-ylphenyl)-1-propan-2-ylindole-4-carboxamide
CID 68209992
indole-based 6-membered lactam, (S)-4a
CID 15604763
(4-isopropyl-1,4-diazepan-1-yl)(1-methyl-3-(morpholinomethyl)-1H-indol-6-yl)methanone
CID 52941660

Frequently Asked Questions

What is the IUPAC name of [1-methylsulfonyl-3-(piperidin-1-ylmethyl)indol-6-yl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [1-methylsulfonyl-3-(piperidin-1-ylmethyl)indol-6-yl]-(4-propan-2-ylpiperazin-1-yl)methanone (CID 25062200) is [1-methylsulfonyl-3-(piperidin-1-ylmethyl)indol-6-yl]-(4-propan-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-methylsulfonyl-3-(piperidin-1-ylmethyl)indol-6-yl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [1-methylsulfonyl-3-(piperidin-1-ylmethyl)indol-6-yl]-(4-propan-2-ylpiperazin-1-yl)methanone is CC(C)N1CCN(C(=O)c2ccc3c(CN4CCCCC4)cn(S(C)(=O)=O)c3c2)CC1.
What is the InChIKey of [1-methylsulfonyl-3-(piperidin-1-ylmethyl)indol-6-yl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The InChIKey is GHFVTTNBOLMPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O3S/c1-18(2)25-11-13-26(14-12-25)23(28)19-7-8-21-20(16-24-9-5-4-6-10-24)17-27(22(21)15-19)31(3,29)30/h7-8,15,17-18H,4-6,9-14,16H2,1-3H3.
What are the key properties of [1-methylsulfonyl-3-(piperidin-1-ylmethyl)indol-6-yl]-(4-propan-2-ylpiperazin-1-yl)methanone?
[1-methylsulfonyl-3-(piperidin-1-ylmethyl)indol-6-yl]-(4-propan-2-ylpiperazin-1-yl)methanone has a molecular weight of 446.62 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methylsulfonyl-3-(piperidin-1-ylmethyl)indol-6-yl]-(4-propan-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 25062200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).