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

C26H30N2O2 — CID 11995125

IUPAC13-cyclohexyl-5-propan-2-yl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
SMILESCC(C)N1CCn2c(c(C3CCCCC3)c3ccc(C(=O)O)cc32)-c2ccccc21
InChIInChI=1S/C26H30N2O2/c1-17(2)27-14-15-28-23-16-19(26(29)30)12-13-20(23)24(18-8-4-3-5-9-18)25(28)21-10-6-7-11-22(21)27/h6-7,10-13,16-18H,3-5,8-9,14-15H2,1-2H3,(H,29,30)
InChIKeyRDGAUFRTRMXBJW-UHFFFAOYSA-N
MW402.54 g/mol
LogP6.28
Rot. Bonds3

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

13-cyclohexyl-5-propan-2-yl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid (PubChem CID 11995125) has the molecular formula C26H30N2O2 and a molecular weight of 402.54 g/mol. Its IUPAC name is 13-cyclohexyl-5-propan-2-yl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid.

Molecular Properties

Compound Name13-cyclohexyl-5-propan-2-yl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
PubChem CID11995125
Molecular FormulaC26H30N2O2
Molecular Weight402.54 g/mol
Exact Mass402.23
IUPAC Name13-cyclohexyl-5-propan-2-yl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
SMILESCC(C)N1CCn2c(c(C3CCCCC3)c3ccc(C(=O)O)cc32)-c2ccccc21
InChIInChI=1S/C26H30N2O2/c1-17(2)27-14-15-28-23-16-19(26(29)30)12-13-20(23)24(18-8-4-3-5-9-18)25(28)21-10-6-7-11-22(21)27/h6-7,10-13,16-18H,3-5,8-9,14-15H2,1-2H3,(H,29,30)
InChIKeyRDGAUFRTRMXBJW-UHFFFAOYSA-N
XLogP6.28
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.54
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-5-propan-2-yl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid?
The IUPAC name of 13-cyclohexyl-5-propan-2-yl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid (CID 11995125) is 13-cyclohexyl-5-propan-2-yl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid.
What is the SMILES notation for 13-cyclohexyl-5-propan-2-yl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid?
The canonical SMILES for 13-cyclohexyl-5-propan-2-yl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid is CC(C)N1CCn2c(c(C3CCCCC3)c3ccc(C(=O)O)cc32)-c2ccccc21.
What is the InChIKey of 13-cyclohexyl-5-propan-2-yl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid?
The InChIKey is RDGAUFRTRMXBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O2/c1-17(2)27-14-15-28-23-16-19(26(29)30)12-13-20(23)24(18-8-4-3-5-9-18)25(28)21-10-6-7-11-22(21)27/h6-7,10-13,16-18H,3-5,8-9,14-15H2,1-2H3,(H,29,30).
What are the key properties of 13-cyclohexyl-5-propan-2-yl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid?
13-cyclohexyl-5-propan-2-yl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid has a molecular weight of 402.54 g/mol, XLogP of 6.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-cyclohexyl-5-propan-2-yl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid is sourced from PubChem (CID 11995125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).