3-benzoyl-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid

C22H20N2O3 — CID 141180163

IUPAC3-benzoyl-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid
SMILESCC1(C)CN(C(=O)c2ccccc2)C=C(C(=O)O)c2[nH]c3ccccc3c21
InChIInChI=1S/C22H20N2O3/c1-22(2)13-24(20(25)14-8-4-3-5-9-14)12-16(21(26)27)19-18(22)15-10-6-7-11-17(15)23-19/h3-12,23H,13H2,1-2H3,(H,26,27)
InChIKeySRJLKXGYAAJFKN-UHFFFAOYSA-N
MW360.41 g/mol
LogP4.03
Rot. Bonds2

About 3-benzoyl-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid

3-benzoyl-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid (PubChem CID 141180163) has the molecular formula C22H20N2O3 and a molecular weight of 360.41 g/mol. Its IUPAC name is 3-benzoyl-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid.

Molecular Properties

Compound Name3-benzoyl-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid
PubChem CID141180163
Molecular FormulaC22H20N2O3
Molecular Weight360.41 g/mol
Exact Mass360.15
IUPAC Name3-benzoyl-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid
SMILESCC1(C)CN(C(=O)c2ccccc2)C=C(C(=O)O)c2[nH]c3ccccc3c21
InChIInChI=1S/C22H20N2O3/c1-22(2)13-24(20(25)14-8-4-3-5-9-14)12-16(21(26)27)19-18(22)15-10-6-7-11-17(15)23-19/h3-12,23H,13H2,1-2H3,(H,26,27)
InChIKeySRJLKXGYAAJFKN-UHFFFAOYSA-N
XLogP4.03
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1,1-dimethyl-3-propanoyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid
CID 69178448
1,1-dimethyl-3-[3-(2-pyrrolidin-1-ylethoxy)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid
CID 67230908
propan-2-yl 3-(4-hydroxybenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 45104637
ethyl 3-(4-chlorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 10477364
propan-2-yl 3-(3-chlorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 24745437
propan-2-yl 3-(3-fluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 24745274
1,1-dimethyl-3-(1-methylpiperidine-3-carbonyl)-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid
CID 69177613
(4-hydroxyphenyl)-[5-[hydroxy(propan-2-yloxy)methyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indol-3-yl]methanone
CID 143489486
propan-2-yl 1,1-dimethyl-3-(3-methylbutanoyl)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 24746595
propan-2-yl 1,1-dimethyl-3-[3-[2-(4-methylpiperazin-1-yl)ethoxy]benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 45105052
(3,4-difluorophenyl)-(5-ethyl-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indol-3-yl)methanone
CID 163868783
8-fluoro-1,1-dimethyl-3-[4-(3-piperidin-1-ylpropoxy)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid
CID 118241027

Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid?
The IUPAC name of 3-benzoyl-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid (CID 141180163) is 3-benzoyl-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid.
What is the SMILES notation for 3-benzoyl-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid?
The canonical SMILES for 3-benzoyl-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid is CC1(C)CN(C(=O)c2ccccc2)C=C(C(=O)O)c2[nH]c3ccccc3c21.
What is the InChIKey of 3-benzoyl-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid?
The InChIKey is SRJLKXGYAAJFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3/c1-22(2)13-24(20(25)14-8-4-3-5-9-14)12-16(21(26)27)19-18(22)15-10-6-7-11-17(15)23-19/h3-12,23H,13H2,1-2H3,(H,26,27).
What are the key properties of 3-benzoyl-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid?
3-benzoyl-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid has a molecular weight of 360.41 g/mol, XLogP of 4.03, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid is sourced from PubChem (CID 141180163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).