[(4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)azepan-1-yl]-(1H-indol-2-yl)methanone

C20H28N4O2 — CID 110128506

IUPAC[(4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)azepan-1-yl]-(1H-indol-2-yl)methanone
SMILESCN1CCN([C@H]2CCN(C(=O)c3cc4ccccc4[nH]3)CC[C@@H]2O)CC1
InChIInChI=1S/C20H28N4O2/c1-22-10-12-23(13-11-22)18-6-8-24(9-7-19(18)25)20(26)17-14-15-4-2-3-5-16(15)21-17/h2-5,14,18-19,21,25H,6-13H2,1H3/t18-,19-/m0/s1
InChIKeyZPURUJXQJKTMQB-OALUTQOASA-N
MW356.47 g/mol
LogP1.38
Rot. Bonds2

About [(4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)azepan-1-yl]-(1H-indol-2-yl)methanone

[(4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)azepan-1-yl]-(1H-indol-2-yl)methanone (PubChem CID 110128506) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is [(4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)azepan-1-yl]-(1H-indol-2-yl)methanone.

Molecular Properties

Compound Name[(4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)azepan-1-yl]-(1H-indol-2-yl)methanone
PubChem CID110128506
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name[(4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)azepan-1-yl]-(1H-indol-2-yl)methanone
SMILESCN1CCN([C@H]2CCN(C(=O)c3cc4ccccc4[nH]3)CC[C@@H]2O)CC1
InChIInChI=1S/C20H28N4O2/c1-22-10-12-23(13-11-22)18-6-8-24(9-7-19(18)25)20(26)17-14-15-4-2-3-5-16(15)21-17/h2-5,14,18-19,21,25H,6-13H2,1H3/t18-,19-/m0/s1
InChIKeyZPURUJXQJKTMQB-OALUTQOASA-N
XLogP1.38
TPSA62.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)azepan-1-yl]-(1H-indol-2-yl)methanone with MolForge

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Related Compounds

1H-indol-2-yl-(4-methylpiperazin-1-yl)methanone;hydrochloride
CID 134120748
(4,4-dimethylpiperidin-1-yl)-(1H-indol-2-yl)methanone
CID 55155671
N-[1-(1H-indole-2-carbonyl)piperidin-4-yl]acetamide
CID 49349124
1H-indol-2-yl-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 63250609
1H-indol-2-yl-[4-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-1-yl]methanone
CID 95727435
(3-aminopyrrolidin-1-yl)-(1H-indol-2-yl)methanone
CID 62069186
4-(1H-indole-2-carbonyl)-N,N-dimethylpiperazine-1-carboxamide
CID 34224299
[(3R,4R)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]-(1H-indol-2-yl)methanone
CID 110108358
(4-chlorophenyl)-[4-[4-hydroxy-1-(1H-indole-2-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]methanone
CID 68515898
1H-indol-2-yl(morpholin-4-yl)methanone
CID 825286
1H-indol-2-yl(piperazin-1-yl)methanone;hydrochloride
CID 47003021
[3-(hydroxymethyl)pyrrolidin-1-yl]-(1H-indol-2-yl)methanone
CID 62349587

Frequently Asked Questions

What is the IUPAC name of [(4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)azepan-1-yl]-(1H-indol-2-yl)methanone?
The IUPAC name of [(4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)azepan-1-yl]-(1H-indol-2-yl)methanone (CID 110128506) is [(4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)azepan-1-yl]-(1H-indol-2-yl)methanone.
What is the SMILES notation for [(4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)azepan-1-yl]-(1H-indol-2-yl)methanone?
The canonical SMILES for [(4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)azepan-1-yl]-(1H-indol-2-yl)methanone is CN1CCN([C@H]2CCN(C(=O)c3cc4ccccc4[nH]3)CC[C@@H]2O)CC1.
What is the InChIKey of [(4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)azepan-1-yl]-(1H-indol-2-yl)methanone?
The InChIKey is ZPURUJXQJKTMQB-OALUTQOASA-N. The full InChI is InChI=1S/C20H28N4O2/c1-22-10-12-23(13-11-22)18-6-8-24(9-7-19(18)25)20(26)17-14-15-4-2-3-5-16(15)21-17/h2-5,14,18-19,21,25H,6-13H2,1H3/t18-,19-/m0/s1.
What are the key properties of [(4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)azepan-1-yl]-(1H-indol-2-yl)methanone?
[(4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)azepan-1-yl]-(1H-indol-2-yl)methanone has a molecular weight of 356.47 g/mol, XLogP of 1.38, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)azepan-1-yl]-(1H-indol-2-yl)methanone is sourced from PubChem (CID 110128506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).