13-cyclohexyl-6-oxo-5,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid

C23H22N2O3 — CID 11610459

IUPAC13-cyclohexyl-6-oxo-5,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
SMILESO=C1Cn2c(c(C3CCCCC3)c3ccc(C(=O)O)cc32)-c2ccccc2N1
InChIInChI=1S/C23H22N2O3/c26-20-13-25-19-12-15(23(27)28)10-11-17(19)21(14-6-2-1-3-7-14)22(25)16-8-4-5-9-18(16)24-20/h4-5,8-12,14H,1-3,6-7,13H2,(H,24,26)(H,27,28)
InChIKeyYVPUSKFBJNVTFX-UHFFFAOYSA-N
MW374.44 g/mol
LogP5.01
Rot. Bonds2

About 13-cyclohexyl-6-oxo-5,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid

13-cyclohexyl-6-oxo-5,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid (PubChem CID 11610459) has the molecular formula C23H22N2O3 and a molecular weight of 374.44 g/mol. Its IUPAC name is 13-cyclohexyl-6-oxo-5,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid.

Molecular Properties

Compound Name13-cyclohexyl-6-oxo-5,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
PubChem CID11610459
Molecular FormulaC23H22N2O3
Molecular Weight374.44 g/mol
Exact Mass374.16
IUPAC Name13-cyclohexyl-6-oxo-5,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
SMILESO=C1Cn2c(c(C3CCCCC3)c3ccc(C(=O)O)cc32)-c2ccccc2N1
InChIInChI=1S/C23H22N2O3/c26-20-13-25-19-12-15(23(27)28)10-11-17(19)21(14-6-2-1-3-7-14)22(25)16-8-4-5-9-18(16)24-20/h4-5,8-12,14H,1-3,6-7,13H2,(H,24,26)(H,27,28)
InChIKeyYVPUSKFBJNVTFX-UHFFFAOYSA-N
XLogP5.01
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.44
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-6-oxo-5,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid?
The IUPAC name of 13-cyclohexyl-6-oxo-5,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid (CID 11610459) is 13-cyclohexyl-6-oxo-5,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid.
What is the SMILES notation for 13-cyclohexyl-6-oxo-5,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid?
The canonical SMILES for 13-cyclohexyl-6-oxo-5,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid is O=C1Cn2c(c(C3CCCCC3)c3ccc(C(=O)O)cc32)-c2ccccc2N1.
What is the InChIKey of 13-cyclohexyl-6-oxo-5,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid?
The InChIKey is YVPUSKFBJNVTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O3/c26-20-13-25-19-12-15(23(27)28)10-11-17(19)21(14-6-2-1-3-7-14)22(25)16-8-4-5-9-18(16)24-20/h4-5,8-12,14H,1-3,6-7,13H2,(H,24,26)(H,27,28).
What are the key properties of 13-cyclohexyl-6-oxo-5,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid?
13-cyclohexyl-6-oxo-5,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid has a molecular weight of 374.44 g/mol, XLogP of 5.01, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-cyclohexyl-6-oxo-5,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid is sourced from PubChem (CID 11610459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).