[2-(hydroxymethyl)azepan-1-yl]-(1H-indol-4-yl)methanone

C16H20N2O2 — CID 116635844

IUPAC[2-(hydroxymethyl)azepan-1-yl]-(1H-indol-4-yl)methanone
SMILESO=C(c1cccc2[nH]ccc12)N1CCCCCC1CO
InChIInChI=1S/C16H20N2O2/c19-11-12-5-2-1-3-10-18(12)16(20)14-6-4-7-15-13(14)8-9-17-15/h4,6-9,12,17,19H,1-3,5,10-11H2
InChIKeyXTNRATUCUNHSLQ-UHFFFAOYSA-N
MW272.35 g/mol
LogP2.55
Rot. Bonds2

About [2-(hydroxymethyl)azepan-1-yl]-(1H-indol-4-yl)methanone

[2-(hydroxymethyl)azepan-1-yl]-(1H-indol-4-yl)methanone (PubChem CID 116635844) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is [2-(hydroxymethyl)azepan-1-yl]-(1H-indol-4-yl)methanone.

Molecular Properties

Compound Name[2-(hydroxymethyl)azepan-1-yl]-(1H-indol-4-yl)methanone
PubChem CID116635844
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name[2-(hydroxymethyl)azepan-1-yl]-(1H-indol-4-yl)methanone
SMILESO=C(c1cccc2[nH]ccc12)N1CCCCCC1CO
InChIInChI=1S/C16H20N2O2/c19-11-12-5-2-1-3-10-18(12)16(20)14-6-4-7-15-13(14)8-9-17-15/h4,6-9,12,17,19H,1-3,5,10-11H2
InChIKeyXTNRATUCUNHSLQ-UHFFFAOYSA-N
XLogP2.55
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2-ethylazepan-1-yl)-(1H-indol-4-yl)methanone
CID 115672309
1H-indol-4-yl-(2-methylpiperidin-1-yl)methanone
CID 43582305
[2-(hydroxymethyl)azepan-1-yl]-(1H-indol-6-yl)methanone
CID 116635828
3-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-1H-pyridin-2-one
CID 66262185
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone
CID 14622137
(2-ethylphenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116636551
1H-indol-4-yl-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 75446127
[2-(hydroxymethyl)azepan-1-yl]-(2-iodo-3-methylphenyl)methanone
CID 114029406
2-[[1-(1H-indole-4-carbonyl)pyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126924717
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(2-iodophenyl)methanone
CID 66261712
1H-indol-4-yl-(2-thiophen-2-ylpyrrolidin-1-yl)methanone
CID 60958650
1H-indol-4-yl-[(2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 95795288

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)azepan-1-yl]-(1H-indol-4-yl)methanone?
The IUPAC name of [2-(hydroxymethyl)azepan-1-yl]-(1H-indol-4-yl)methanone (CID 116635844) is [2-(hydroxymethyl)azepan-1-yl]-(1H-indol-4-yl)methanone.
What is the SMILES notation for [2-(hydroxymethyl)azepan-1-yl]-(1H-indol-4-yl)methanone?
The canonical SMILES for [2-(hydroxymethyl)azepan-1-yl]-(1H-indol-4-yl)methanone is O=C(c1cccc2[nH]ccc12)N1CCCCCC1CO.
What is the InChIKey of [2-(hydroxymethyl)azepan-1-yl]-(1H-indol-4-yl)methanone?
The InChIKey is XTNRATUCUNHSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c19-11-12-5-2-1-3-10-18(12)16(20)14-6-4-7-15-13(14)8-9-17-15/h4,6-9,12,17,19H,1-3,5,10-11H2.
What are the key properties of [2-(hydroxymethyl)azepan-1-yl]-(1H-indol-4-yl)methanone?
[2-(hydroxymethyl)azepan-1-yl]-(1H-indol-4-yl)methanone has a molecular weight of 272.35 g/mol, XLogP of 2.55, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)azepan-1-yl]-(1H-indol-4-yl)methanone is sourced from PubChem (CID 116635844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).