1-[2-(azepan-1-yl)-2-oxoethyl]indole-7-carbaldehyde

C17H20N2O2 — CID 102910109

IUPAC1-[2-(azepan-1-yl)-2-oxoethyl]indole-7-carbaldehyde
SMILESO=Cc1cccc2ccn(CC(=O)N3CCCCCC3)c12
InChIInChI=1S/C17H20N2O2/c20-13-15-7-5-6-14-8-11-19(17(14)15)12-16(21)18-9-3-1-2-4-10-18/h5-8,11,13H,1-4,9-10,12H2
InChIKeyKJHXTEOTWMVNFF-UHFFFAOYSA-N
MW284.36 g/mol
LogP2.86
Rot. Bonds3

About 1-[2-(azepan-1-yl)-2-oxoethyl]indole-7-carbaldehyde

1-[2-(azepan-1-yl)-2-oxoethyl]indole-7-carbaldehyde (PubChem CID 102910109) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 1-[2-(azepan-1-yl)-2-oxoethyl]indole-7-carbaldehyde.

Molecular Properties

Compound Name1-[2-(azepan-1-yl)-2-oxoethyl]indole-7-carbaldehyde
PubChem CID102910109
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name1-[2-(azepan-1-yl)-2-oxoethyl]indole-7-carbaldehyde
SMILESO=Cc1cccc2ccn(CC(=O)N3CCCCCC3)c12
InChIInChI=1S/C17H20N2O2/c20-13-15-7-5-6-14-8-11-19(17(14)15)12-16(21)18-9-3-1-2-4-10-18/h5-8,11,13H,1-4,9-10,12H2
InChIKeyKJHXTEOTWMVNFF-UHFFFAOYSA-N
XLogP2.86
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-indol-1-yl-1-pyrrolidin-1-ylethanone
CID 5191246
N-cyclopropyl-N-ethyl-2-(7-formylindol-1-yl)acetamide
CID 102910057
ethyl 6-(7-formylindol-1-yl)hexanoate
CID 102910186
1-(3,3,3-trifluoropropyl)indole-7-carbaldehyde
CID 102910127
1-(azepan-1-yl)-2-(6-bromoindol-1-yl)ethanone
CID 116622080
1-(4-acetyl-1,4-diazepan-1-yl)-2-indol-1-ylethanone
CID 56817791
6-(2-oxo-2-pyrrolidin-1-ylethyl)-1-(pyridin-3-ylmethyl)pyrrolo[2,3-c]pyridin-7-one
CID 53164602
(E)-3-naphthalen-1-yl-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one
CID 39487682
2-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1-piperidin-1-ylethanone
CID 141178949
1-[(2,4,6-trimethylphenyl)methyl]indole-7-carbaldehyde
CID 102909906
2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]isoquinolin-1-one
CID 72886332
2-[2-(ethylaminomethyl)pyrrol-1-yl]-1-piperidin-1-ylethanone
CID 66403516

Frequently Asked Questions

What is the IUPAC name of 1-[2-(azepan-1-yl)-2-oxoethyl]indole-7-carbaldehyde?
The IUPAC name of 1-[2-(azepan-1-yl)-2-oxoethyl]indole-7-carbaldehyde (CID 102910109) is 1-[2-(azepan-1-yl)-2-oxoethyl]indole-7-carbaldehyde.
What is the SMILES notation for 1-[2-(azepan-1-yl)-2-oxoethyl]indole-7-carbaldehyde?
The canonical SMILES for 1-[2-(azepan-1-yl)-2-oxoethyl]indole-7-carbaldehyde is O=Cc1cccc2ccn(CC(=O)N3CCCCCC3)c12.
What is the InChIKey of 1-[2-(azepan-1-yl)-2-oxoethyl]indole-7-carbaldehyde?
The InChIKey is KJHXTEOTWMVNFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c20-13-15-7-5-6-14-8-11-19(17(14)15)12-16(21)18-9-3-1-2-4-10-18/h5-8,11,13H,1-4,9-10,12H2.
What are the key properties of 1-[2-(azepan-1-yl)-2-oxoethyl]indole-7-carbaldehyde?
1-[2-(azepan-1-yl)-2-oxoethyl]indole-7-carbaldehyde has a molecular weight of 284.36 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(azepan-1-yl)-2-oxoethyl]indole-7-carbaldehyde is sourced from PubChem (CID 102910109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).