1,2,3,6-tetrahydroazepino[4,5-b]indole-2,5-dicarboxylic acid

C14H12N2O4 — CID 66768541

IUPAC1,2,3,6-tetrahydroazepino[4,5-b]indole-2,5-dicarboxylic acid
SMILESO=C(O)C1=CNC(C(=O)O)Cc2c1[nH]c1ccccc21
InChIInChI=1S/C14H12N2O4/c17-13(18)9-6-15-11(14(19)20)5-8-7-3-1-2-4-10(7)16-12(8)9/h1-4,6,11,15-16H,5H2,(H,17,18)(H,19,20)
InChIKeyHIKYWVQFROCJNN-UHFFFAOYSA-N
MW272.26 g/mol
LogP1.19
Rot. Bonds2

About 1,2,3,6-tetrahydroazepino[4,5-b]indole-2,5-dicarboxylic acid

1,2,3,6-tetrahydroazepino[4,5-b]indole-2,5-dicarboxylic acid (PubChem CID 66768541) has the molecular formula C14H12N2O4 and a molecular weight of 272.26 g/mol. Its IUPAC name is 1,2,3,6-tetrahydroazepino[4,5-b]indole-2,5-dicarboxylic acid.

Molecular Properties

Compound Name1,2,3,6-tetrahydroazepino[4,5-b]indole-2,5-dicarboxylic acid
PubChem CID66768541
Molecular FormulaC14H12N2O4
Molecular Weight272.26 g/mol
Exact Mass272.08
IUPAC Name1,2,3,6-tetrahydroazepino[4,5-b]indole-2,5-dicarboxylic acid
SMILESO=C(O)C1=CNC(C(=O)O)Cc2c1[nH]c1ccccc21
InChIInChI=1S/C14H12N2O4/c17-13(18)9-6-15-11(14(19)20)5-8-7-3-1-2-4-10(7)16-12(8)9/h1-4,6,11,15-16H,5H2,(H,17,18)(H,19,20)
InChIKeyHIKYWVQFROCJNN-UHFFFAOYSA-N
XLogP1.19
TPSA102.42 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 51.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

3-benzoyl-2-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylic acid
CID 68994218
(1S,3S)-1-benzoyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 40548372
2,6-dihydro-1H-azepino[4,5-b]indole-3,5-dicarboxylic acid
CID 90862980
(1S,3R)-1-(4-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 745288
(2S)-1-(4-fluorobenzoyl)-1,2,3,6-tetrahydroazepino[4,5-b]indole-2,5-dicarboxylic acid
CID 68993854
(4-fluorobenzoyl) 2-methyl-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
CID 87670471
(2R)-1,1-diethyl-3,6-dihydro-2H-azepino[4,5-b]indole-2,5-dicarboxylic acid
CID 66641209
(1R,3R)-1-(4-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 2246123
(1S,3R)-1-(2-bromophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 987156
(3R)-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylic acid
CID 6919140
1-(2-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 3599778
(1S,3S)-1-(4-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 744952

Frequently Asked Questions

What is the IUPAC name of 1,2,3,6-tetrahydroazepino[4,5-b]indole-2,5-dicarboxylic acid?
The IUPAC name of 1,2,3,6-tetrahydroazepino[4,5-b]indole-2,5-dicarboxylic acid (CID 66768541) is 1,2,3,6-tetrahydroazepino[4,5-b]indole-2,5-dicarboxylic acid.
What is the SMILES notation for 1,2,3,6-tetrahydroazepino[4,5-b]indole-2,5-dicarboxylic acid?
The canonical SMILES for 1,2,3,6-tetrahydroazepino[4,5-b]indole-2,5-dicarboxylic acid is O=C(O)C1=CNC(C(=O)O)Cc2c1[nH]c1ccccc21.
What is the InChIKey of 1,2,3,6-tetrahydroazepino[4,5-b]indole-2,5-dicarboxylic acid?
The InChIKey is HIKYWVQFROCJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4/c17-13(18)9-6-15-11(14(19)20)5-8-7-3-1-2-4-10(7)16-12(8)9/h1-4,6,11,15-16H,5H2,(H,17,18)(H,19,20).
What are the key properties of 1,2,3,6-tetrahydroazepino[4,5-b]indole-2,5-dicarboxylic acid?
1,2,3,6-tetrahydroazepino[4,5-b]indole-2,5-dicarboxylic acid has a molecular weight of 272.26 g/mol, XLogP of 1.19, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,6-tetrahydroazepino[4,5-b]indole-2,5-dicarboxylic acid is sourced from PubChem (CID 66768541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).