4-(hydroxymethyl)-5-pyridin-3-yl-3,6-dihydro-1H-azepino[3,2-b]indol-2-one

C18H15N3O2 — CID 118141639

IUPAC4-(hydroxymethyl)-5-pyridin-3-yl-3,6-dihydro-1H-azepino[3,2-b]indol-2-one
SMILESO=C1CC(CO)=C(c2cccnc2)c2[nH]c3ccccc3c2N1
InChIInChI=1S/C18H15N3O2/c22-10-12-8-15(23)21-17-13-5-1-2-6-14(13)20-18(17)16(12)11-4-3-7-19-9-11/h1-7,9,20,22H,8,10H2,(H,21,23)
InChIKeyMABVGEXMRZCEJM-UHFFFAOYSA-N
MW305.34 g/mol
LogP2.70
Rot. Bonds2

About 4-(hydroxymethyl)-5-pyridin-3-yl-3,6-dihydro-1H-azepino[3,2-b]indol-2-one

4-(hydroxymethyl)-5-pyridin-3-yl-3,6-dihydro-1H-azepino[3,2-b]indol-2-one (PubChem CID 118141639) has the molecular formula C18H15N3O2 and a molecular weight of 305.34 g/mol. Its IUPAC name is 4-(hydroxymethyl)-5-pyridin-3-yl-3,6-dihydro-1H-azepino[3,2-b]indol-2-one.

Molecular Properties

Compound Name4-(hydroxymethyl)-5-pyridin-3-yl-3,6-dihydro-1H-azepino[3,2-b]indol-2-one
PubChem CID118141639
Molecular FormulaC18H15N3O2
Molecular Weight305.34 g/mol
Exact Mass305.12
IUPAC Name4-(hydroxymethyl)-5-pyridin-3-yl-3,6-dihydro-1H-azepino[3,2-b]indol-2-one
SMILESO=C1CC(CO)=C(c2cccnc2)c2[nH]c3ccccc3c2N1
InChIInChI=1S/C18H15N3O2/c22-10-12-8-15(23)21-17-13-5-1-2-6-14(13)20-18(17)16(12)11-4-3-7-19-9-11/h1-7,9,20,22H,8,10H2,(H,21,23)
InChIKeyMABVGEXMRZCEJM-UHFFFAOYSA-N
XLogP2.70
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-5-pyridin-3-yl-3,6-dihydro-1H-azepino[3,2-b]indol-2-one?
The IUPAC name of 4-(hydroxymethyl)-5-pyridin-3-yl-3,6-dihydro-1H-azepino[3,2-b]indol-2-one (CID 118141639) is 4-(hydroxymethyl)-5-pyridin-3-yl-3,6-dihydro-1H-azepino[3,2-b]indol-2-one.
What is the SMILES notation for 4-(hydroxymethyl)-5-pyridin-3-yl-3,6-dihydro-1H-azepino[3,2-b]indol-2-one?
The canonical SMILES for 4-(hydroxymethyl)-5-pyridin-3-yl-3,6-dihydro-1H-azepino[3,2-b]indol-2-one is O=C1CC(CO)=C(c2cccnc2)c2[nH]c3ccccc3c2N1.
What is the InChIKey of 4-(hydroxymethyl)-5-pyridin-3-yl-3,6-dihydro-1H-azepino[3,2-b]indol-2-one?
The InChIKey is MABVGEXMRZCEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O2/c22-10-12-8-15(23)21-17-13-5-1-2-6-14(13)20-18(17)16(12)11-4-3-7-19-9-11/h1-7,9,20,22H,8,10H2,(H,21,23).
What are the key properties of 4-(hydroxymethyl)-5-pyridin-3-yl-3,6-dihydro-1H-azepino[3,2-b]indol-2-one?
4-(hydroxymethyl)-5-pyridin-3-yl-3,6-dihydro-1H-azepino[3,2-b]indol-2-one has a molecular weight of 305.34 g/mol, XLogP of 2.70, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-5-pyridin-3-yl-3,6-dihydro-1H-azepino[3,2-b]indol-2-one is sourced from PubChem (CID 118141639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).