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

C25H26N2O3 — CID 11235044

IUPAC5-acetyl-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
SMILESCC(=O)N1CCn2c(c(C3CCCCC3)c3ccc(C(=O)O)cc32)-c2ccccc21
InChIInChI=1S/C25H26N2O3/c1-16(28)26-13-14-27-22-15-18(25(29)30)11-12-19(22)23(17-7-3-2-4-8-17)24(27)20-9-5-6-10-21(20)26/h5-6,9-12,15,17H,2-4,7-8,13-14H2,1H3,(H,29,30)
InChIKeyIVVJLYCUIHERAK-UHFFFAOYSA-N
MW402.49 g/mol
LogP5.42
Rot. Bonds2

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

5-acetyl-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid (PubChem CID 11235044) has the molecular formula C25H26N2O3 and a molecular weight of 402.49 g/mol. Its IUPAC name is 5-acetyl-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid.

Molecular Properties

Compound Name5-acetyl-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
PubChem CID11235044
Molecular FormulaC25H26N2O3
Molecular Weight402.49 g/mol
Exact Mass402.19
IUPAC Name5-acetyl-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
SMILESCC(=O)N1CCn2c(c(C3CCCCC3)c3ccc(C(=O)O)cc32)-c2ccccc21
InChIInChI=1S/C25H26N2O3/c1-16(28)26-13-14-27-22-15-18(25(29)30)11-12-19(22)23(17-7-3-2-4-8-17)24(27)20-9-5-6-10-21(20)26/h5-6,9-12,15,17H,2-4,7-8,13-14H2,1H3,(H,29,30)
InChIKeyIVVJLYCUIHERAK-UHFFFAOYSA-N
XLogP5.42
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.49
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid?
The IUPAC name of 5-acetyl-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid (CID 11235044) is 5-acetyl-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid.
What is the SMILES notation for 5-acetyl-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid?
The canonical SMILES for 5-acetyl-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid is CC(=O)N1CCn2c(c(C3CCCCC3)c3ccc(C(=O)O)cc32)-c2ccccc21.
What is the InChIKey of 5-acetyl-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid?
The InChIKey is IVVJLYCUIHERAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3/c1-16(28)26-13-14-27-22-15-18(25(29)30)11-12-19(22)23(17-7-3-2-4-8-17)24(27)20-9-5-6-10-21(20)26/h5-6,9-12,15,17H,2-4,7-8,13-14H2,1H3,(H,29,30).
What are the key properties of 5-acetyl-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid?
5-acetyl-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid has a molecular weight of 402.49 g/mol, XLogP of 5.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid is sourced from PubChem (CID 11235044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).