2,6-dihydro-1H-azepino[4,5-b]indole-3,5-dicarboxylic acid

C14H12N2O4 — CID 90862980

IUPAC2,6-dihydro-1H-azepino[4,5-b]indole-3,5-dicarboxylic acid
SMILESO=C(O)C1=CN(C(=O)O)CCc2c1[nH]c1ccccc21
InChIInChI=1S/C14H12N2O4/c17-13(18)10-7-16(14(19)20)6-5-9-8-3-1-2-4-11(8)15-12(9)10/h1-4,7,15H,5-6H2,(H,17,18)(H,19,20)
InChIKeyJERSMUDQNJHKDP-UHFFFAOYSA-N
MW272.26 g/mol
LogP2.13
Rot. Bonds1

About 2,6-dihydro-1H-azepino[4,5-b]indole-3,5-dicarboxylic acid

2,6-dihydro-1H-azepino[4,5-b]indole-3,5-dicarboxylic acid (PubChem CID 90862980) has the molecular formula C14H12N2O4 and a molecular weight of 272.26 g/mol. Its IUPAC name is 2,6-dihydro-1H-azepino[4,5-b]indole-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2,6-dihydro-1H-azepino[4,5-b]indole-3,5-dicarboxylic acid
PubChem CID90862980
Molecular FormulaC14H12N2O4
Molecular Weight272.26 g/mol
Exact Mass272.08
IUPAC Name2,6-dihydro-1H-azepino[4,5-b]indole-3,5-dicarboxylic acid
SMILESO=C(O)C1=CN(C(=O)O)CCc2c1[nH]c1ccccc21
InChIInChI=1S/C14H12N2O4/c17-13(18)10-7-16(14(19)20)6-5-9-8-3-1-2-4-11(8)15-12(9)10/h1-4,7,15H,5-6H2,(H,17,18)(H,19,20)
InChIKeyJERSMUDQNJHKDP-UHFFFAOYSA-N
XLogP2.13
TPSA93.63 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-O-phenyl 5-O-propan-2-yl 2,6-dihydro-1H-azepino[4,5-b]indole-3,5-dicarboxylate
CID 90738927
ethyl 3-(4-benzoylbenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640269
3-acetyl-9-methoxy-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylic acid
CID 152636602
propan-2-yl 3-(4-chlorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640179
ethyl 3-(4-tert-butylbenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640594
propan-2-yl 3-(2-methoxybenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640617
ethyl 3-[4-(trifluoromethyl)benzoyl]-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66639940
ethyl 3-(thiophene-3-carbonyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66641144
ethyl 3-(pentylcarbamoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66641153
ethyl 3-(3-methyl-1-benzofuran-2-carbonyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640854
N-cyclohexyl-3-(4-fluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxamide
CID 66639998
3-benzoyl-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid
CID 141180163

Frequently Asked Questions

What is the IUPAC name of 2,6-dihydro-1H-azepino[4,5-b]indole-3,5-dicarboxylic acid?
The IUPAC name of 2,6-dihydro-1H-azepino[4,5-b]indole-3,5-dicarboxylic acid (CID 90862980) is 2,6-dihydro-1H-azepino[4,5-b]indole-3,5-dicarboxylic acid.
What is the SMILES notation for 2,6-dihydro-1H-azepino[4,5-b]indole-3,5-dicarboxylic acid?
The canonical SMILES for 2,6-dihydro-1H-azepino[4,5-b]indole-3,5-dicarboxylic acid is O=C(O)C1=CN(C(=O)O)CCc2c1[nH]c1ccccc21.
What is the InChIKey of 2,6-dihydro-1H-azepino[4,5-b]indole-3,5-dicarboxylic acid?
The InChIKey is JERSMUDQNJHKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4/c17-13(18)10-7-16(14(19)20)6-5-9-8-3-1-2-4-11(8)15-12(9)10/h1-4,7,15H,5-6H2,(H,17,18)(H,19,20).
What are the key properties of 2,6-dihydro-1H-azepino[4,5-b]indole-3,5-dicarboxylic acid?
2,6-dihydro-1H-azepino[4,5-b]indole-3,5-dicarboxylic acid has a molecular weight of 272.26 g/mol, XLogP of 2.13, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dihydro-1H-azepino[4,5-b]indole-3,5-dicarboxylic acid is sourced from PubChem (CID 90862980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).