(2S)-2-[4-(azepane-1-carbonyl)piperidin-1-yl]-1-(1H-indol-3-yl)propan-1-one

C23H31N3O2 — CID 41045642

IUPAC(2S)-2-[4-(azepane-1-carbonyl)piperidin-1-yl]-1-(1H-indol-3-yl)propan-1-one
SMILESC[C@@H](C(=O)c1c[nH]c2ccccc12)N1CCC(C(=O)N2CCCCCC2)CC1
InChIInChI=1S/C23H31N3O2/c1-17(22(27)20-16-24-21-9-5-4-8-19(20)21)25-14-10-18(11-15-25)23(28)26-12-6-2-3-7-13-26/h4-5,8-9,16-18,24H,2-3,6-7,10-15H2,1H3/t17-/m0/s1
InChIKeyBJRFCGWYTDGIFA-KRWDZBQOSA-N
MW381.52 g/mol
LogP3.85
Rot. Bonds4

About (2S)-2-[4-(azepane-1-carbonyl)piperidin-1-yl]-1-(1H-indol-3-yl)propan-1-one

(2S)-2-[4-(azepane-1-carbonyl)piperidin-1-yl]-1-(1H-indol-3-yl)propan-1-one (PubChem CID 41045642) has the molecular formula C23H31N3O2 and a molecular weight of 381.52 g/mol. Its IUPAC name is (2S)-2-[4-(azepane-1-carbonyl)piperidin-1-yl]-1-(1H-indol-3-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-[4-(azepane-1-carbonyl)piperidin-1-yl]-1-(1H-indol-3-yl)propan-1-one
PubChem CID41045642
Molecular FormulaC23H31N3O2
Molecular Weight381.52 g/mol
Exact Mass381.24
IUPAC Name(2S)-2-[4-(azepane-1-carbonyl)piperidin-1-yl]-1-(1H-indol-3-yl)propan-1-one
SMILESC[C@@H](C(=O)c1c[nH]c2ccccc12)N1CCC(C(=O)N2CCCCCC2)CC1
InChIInChI=1S/C23H31N3O2/c1-17(22(27)20-16-24-21-9-5-4-8-19(20)21)25-14-10-18(11-15-25)23(28)26-12-6-2-3-7-13-26/h4-5,8-9,16-18,24H,2-3,6-7,10-15H2,1H3/t17-/m0/s1
InChIKeyBJRFCGWYTDGIFA-KRWDZBQOSA-N
XLogP3.85
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[4-(azepane-1-carbonyl)piperidin-1-yl]-1-(1H-indol-3-yl)propan-1-one with MolForge

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Related Compounds

(2S)-2-(4-hydroxypiperidin-1-yl)-1-(1H-indol-3-yl)propan-1-one
CID 34134673
1-[4-[1-(1H-indol-3-yl)-1-oxopropan-2-yl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 56792883
(2R)-1-(1H-indol-3-yl)-2-[(3R)-3-methylpiperidin-1-yl]propan-1-one
CID 99978373
cyclopropyl-[4-(1H-indole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 49206253
(2R)-2-(4-benzoylpiperazin-1-yl)-1-(1H-indol-3-yl)propan-1-one
CID 8597001
cyclopentyl-[4-(1H-indole-3-carbonyl)piperazin-1-yl]methanone
CID 110801628
N-[1-[1-(1H-indol-3-yl)-1-oxopropan-2-yl]piperidin-4-yl]benzenesulfonamide
CID 55498832
tert-butyl 4-[1-(1H-indol-3-yl)-1-oxopropan-2-yl]piperazine-1-carboxylate
CID 60587797
[1-(1H-indole-3-carbonyl)azetidin-3-yl]-(4-methylpiperidin-1-yl)methanone
CID 90511658
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
CID 7605811
1-[4-[1-(1H-indole-3-carbonyl)azetidine-3-carbonyl]piperazin-1-yl]ethanone
CID 90511875
2-[4-(cyclopentanecarbonyl)piperazin-1-yl]-1-(1H-indol-3-yl)ethanone
CID 36880743

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(azepane-1-carbonyl)piperidin-1-yl]-1-(1H-indol-3-yl)propan-1-one?
The IUPAC name of (2S)-2-[4-(azepane-1-carbonyl)piperidin-1-yl]-1-(1H-indol-3-yl)propan-1-one (CID 41045642) is (2S)-2-[4-(azepane-1-carbonyl)piperidin-1-yl]-1-(1H-indol-3-yl)propan-1-one.
What is the SMILES notation for (2S)-2-[4-(azepane-1-carbonyl)piperidin-1-yl]-1-(1H-indol-3-yl)propan-1-one?
The canonical SMILES for (2S)-2-[4-(azepane-1-carbonyl)piperidin-1-yl]-1-(1H-indol-3-yl)propan-1-one is C[C@@H](C(=O)c1c[nH]c2ccccc12)N1CCC(C(=O)N2CCCCCC2)CC1.
What is the InChIKey of (2S)-2-[4-(azepane-1-carbonyl)piperidin-1-yl]-1-(1H-indol-3-yl)propan-1-one?
The InChIKey is BJRFCGWYTDGIFA-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H31N3O2/c1-17(22(27)20-16-24-21-9-5-4-8-19(20)21)25-14-10-18(11-15-25)23(28)26-12-6-2-3-7-13-26/h4-5,8-9,16-18,24H,2-3,6-7,10-15H2,1H3/t17-/m0/s1.
What are the key properties of (2S)-2-[4-(azepane-1-carbonyl)piperidin-1-yl]-1-(1H-indol-3-yl)propan-1-one?
(2S)-2-[4-(azepane-1-carbonyl)piperidin-1-yl]-1-(1H-indol-3-yl)propan-1-one has a molecular weight of 381.52 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(azepane-1-carbonyl)piperidin-1-yl]-1-(1H-indol-3-yl)propan-1-one is sourced from PubChem (CID 41045642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).