3-acetyl-9-methoxy-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylic acid

C16H16N2O4 — CID 152636602

IUPAC3-acetyl-9-methoxy-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylic acid
SMILESCOc1ccc2[nH]c3c(c2c1)CCN(C(C)=O)C=C3C(=O)O
InChIInChI=1S/C16H16N2O4/c1-9(19)18-6-5-11-12-7-10(22-2)3-4-14(12)17-15(11)13(8-18)16(20)21/h3-4,7-8,17H,5-6H2,1-2H3,(H,20,21)
InChIKeyZEQXRRSBYVLOIM-UHFFFAOYSA-N
MW300.31 g/mol
LogP2.01
Rot. Bonds2

About 3-acetyl-9-methoxy-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylic acid

3-acetyl-9-methoxy-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylic acid (PubChem CID 152636602) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is 3-acetyl-9-methoxy-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylic acid.

Molecular Properties

Compound Name3-acetyl-9-methoxy-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylic acid
PubChem CID152636602
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name3-acetyl-9-methoxy-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylic acid
SMILESCOc1ccc2[nH]c3c(c2c1)CCN(C(C)=O)C=C3C(=O)O
InChIInChI=1S/C16H16N2O4/c1-9(19)18-6-5-11-12-7-10(22-2)3-4-14(12)17-15(11)13(8-18)16(20)21/h3-4,7-8,17H,5-6H2,1-2H3,(H,20,21)
InChIKeyZEQXRRSBYVLOIM-UHFFFAOYSA-N
XLogP2.01
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-acetyl-9-methoxy-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylic acid with MolForge

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Related Compounds

ethyl 3-acetyl-9-(4-methoxyphenyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640253
2,6-dihydro-1H-azepino[4,5-b]indole-3,5-dicarboxylic acid
CID 90862980
ethyl 3-(2,4-dichlorobenzoyl)-9-methoxy-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66641017
(Z)-3-hydroxy-1-(7-methoxy-2,4-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-methylbut-2-en-1-one
CID 54751084
6-methoxy-1-methylidene-N-phenyl-4,9-dihydro-3H-pyrido[3,4-b]indole-2-carboxamide
CID 18794229
2-methoxy-7,8,9,10-tetrahydro-5H-cyclohepta[b]indol-6-one
CID 12673419
CID 131885395
CID 131885395
6-methoxy-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole;hydrochloride
CID 135534458
3-O-phenyl 5-O-propan-2-yl 2,6-dihydro-1H-azepino[4,5-b]indole-3,5-dicarboxylate
CID 90738927
8-methoxy-6,11-dihydro-5H-benzo[a]carbazol-4-ol
CID 121005504
(2-acetyl-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl) cyclobutanecarboxylate
CID 70207438
(2Z)-2-(6-methoxy-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-ylidene)-2-phenylacetamide
CID 24852332

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-9-methoxy-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylic acid?
The IUPAC name of 3-acetyl-9-methoxy-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylic acid (CID 152636602) is 3-acetyl-9-methoxy-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylic acid.
What is the SMILES notation for 3-acetyl-9-methoxy-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylic acid?
The canonical SMILES for 3-acetyl-9-methoxy-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylic acid is COc1ccc2[nH]c3c(c2c1)CCN(C(C)=O)C=C3C(=O)O.
What is the InChIKey of 3-acetyl-9-methoxy-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylic acid?
The InChIKey is ZEQXRRSBYVLOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-9(19)18-6-5-11-12-7-10(22-2)3-4-14(12)17-15(11)13(8-18)16(20)21/h3-4,7-8,17H,5-6H2,1-2H3,(H,20,21).
What are the key properties of 3-acetyl-9-methoxy-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylic acid?
3-acetyl-9-methoxy-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylic acid has a molecular weight of 300.31 g/mol, XLogP of 2.01, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-9-methoxy-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylic acid is sourced from PubChem (CID 152636602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).