(2S)-1-piperidin-1-yl-2-(5-pyrrolidin-1-ylsulfonylindol-1-yl)propan-1-one

C20H27N3O3S — CID 92723142

IUPAC(2S)-1-piperidin-1-yl-2-(5-pyrrolidin-1-ylsulfonylindol-1-yl)propan-1-one
SMILESC[C@@H](C(=O)N1CCCCC1)n1ccc2cc(S(=O)(=O)N3CCCC3)ccc21
InChIInChI=1S/C20H27N3O3S/c1-16(20(24)21-10-3-2-4-11-21)23-14-9-17-15-18(7-8-19(17)23)27(25,26)22-12-5-6-13-22/h7-9,14-16H,2-6,10-13H2,1H3/t16-/m0/s1
InChIKeyZCWTWMZQYFCMFH-INIZCTEOSA-N
MW389.52 g/mol
LogP3.00
Rot. Bonds4

About (2S)-1-piperidin-1-yl-2-(5-pyrrolidin-1-ylsulfonylindol-1-yl)propan-1-one

(2S)-1-piperidin-1-yl-2-(5-pyrrolidin-1-ylsulfonylindol-1-yl)propan-1-one (PubChem CID 92723142) has the molecular formula C20H27N3O3S and a molecular weight of 389.52 g/mol. Its IUPAC name is (2S)-1-piperidin-1-yl-2-(5-pyrrolidin-1-ylsulfonylindol-1-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-1-piperidin-1-yl-2-(5-pyrrolidin-1-ylsulfonylindol-1-yl)propan-1-one
PubChem CID92723142
Molecular FormulaC20H27N3O3S
Molecular Weight389.52 g/mol
Exact Mass389.18
IUPAC Name(2S)-1-piperidin-1-yl-2-(5-pyrrolidin-1-ylsulfonylindol-1-yl)propan-1-one
SMILESC[C@@H](C(=O)N1CCCCC1)n1ccc2cc(S(=O)(=O)N3CCCC3)ccc21
InChIInChI=1S/C20H27N3O3S/c1-16(20(24)21-10-3-2-4-11-21)23-14-9-17-15-18(7-8-19(17)23)27(25,26)22-12-5-6-13-22/h7-9,14-16H,2-6,10-13H2,1H3/t16-/m0/s1
InChIKeyZCWTWMZQYFCMFH-INIZCTEOSA-N
XLogP3.00
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-piperidin-1-yl-2-(5-pyrrolidin-1-ylsulfonylindol-1-yl)propan-1-one
CID 92723143
(2R)-N-cyclopropyl-2-(5-pyrrolidin-1-ylsulfonylindol-1-yl)propanamide
CID 92723149
2-[5-(azepan-1-ylsulfonyl)indol-1-yl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 20919077
(2R)-1-(azepan-1-yl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)propan-1-one
CID 9493876
2-(5-piperidin-1-ylsulfonylindol-1-yl)acetic acid
CID 20888287
N-[(4-chlorophenyl)methyl]-2-(5-piperidin-1-ylsulfonylindol-1-yl)butanamide
CID 20919093
2-(5-piperidin-1-ylsulfonylindol-1-yl)-N-[(4-propan-2-yloxyphenyl)methyl]butanamide
CID 20919118
1-(azepan-1-yl)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 162670648
(2S)-2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 9357149
(2S)-N-[(2-methoxyphenyl)methyl]-2-(5-piperidin-1-ylsulfonylindol-1-yl)butanamide
CID 92706434
(2R)-N-[(2-methoxyphenyl)methyl]-2-(5-piperidin-1-ylsulfonylindol-1-yl)butanamide
CID 92706435
(2S)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-1-piperidin-1-ylpropan-1-one
CID 41103121

Frequently Asked Questions

What is the IUPAC name of (2S)-1-piperidin-1-yl-2-(5-pyrrolidin-1-ylsulfonylindol-1-yl)propan-1-one?
The IUPAC name of (2S)-1-piperidin-1-yl-2-(5-pyrrolidin-1-ylsulfonylindol-1-yl)propan-1-one (CID 92723142) is (2S)-1-piperidin-1-yl-2-(5-pyrrolidin-1-ylsulfonylindol-1-yl)propan-1-one.
What is the SMILES notation for (2S)-1-piperidin-1-yl-2-(5-pyrrolidin-1-ylsulfonylindol-1-yl)propan-1-one?
The canonical SMILES for (2S)-1-piperidin-1-yl-2-(5-pyrrolidin-1-ylsulfonylindol-1-yl)propan-1-one is C[C@@H](C(=O)N1CCCCC1)n1ccc2cc(S(=O)(=O)N3CCCC3)ccc21.
What is the InChIKey of (2S)-1-piperidin-1-yl-2-(5-pyrrolidin-1-ylsulfonylindol-1-yl)propan-1-one?
The InChIKey is ZCWTWMZQYFCMFH-INIZCTEOSA-N. The full InChI is InChI=1S/C20H27N3O3S/c1-16(20(24)21-10-3-2-4-11-21)23-14-9-17-15-18(7-8-19(17)23)27(25,26)22-12-5-6-13-22/h7-9,14-16H,2-6,10-13H2,1H3/t16-/m0/s1.
What are the key properties of (2S)-1-piperidin-1-yl-2-(5-pyrrolidin-1-ylsulfonylindol-1-yl)propan-1-one?
(2S)-1-piperidin-1-yl-2-(5-pyrrolidin-1-ylsulfonylindol-1-yl)propan-1-one has a molecular weight of 389.52 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-piperidin-1-yl-2-(5-pyrrolidin-1-ylsulfonylindol-1-yl)propan-1-one is sourced from PubChem (CID 92723142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).