13-cyclohexyl-5-[2-(dimethylamino)-2-oxoethyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid

C27H31N3O3 — CID 11995224

IUPAC13-cyclohexyl-5-[2-(dimethylamino)-2-oxoethyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
SMILESCN(C)C(=O)CN1CCn2c(c(C3CCCCC3)c3ccc(C(=O)O)cc32)-c2ccccc21
InChIInChI=1S/C27H31N3O3/c1-28(2)24(31)17-29-14-15-30-23-16-19(27(32)33)12-13-20(23)25(18-8-4-3-5-9-18)26(30)21-10-6-7-11-22(21)29/h6-7,10-13,16,18H,3-5,8-9,14-15,17H2,1-2H3,(H,32,33)
InChIKeyOEMFLNNRPUAOBO-UHFFFAOYSA-N
MW445.56 g/mol
LogP4.96
Rot. Bonds4

About 13-cyclohexyl-5-[2-(dimethylamino)-2-oxoethyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid

13-cyclohexyl-5-[2-(dimethylamino)-2-oxoethyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid (PubChem CID 11995224) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is 13-cyclohexyl-5-[2-(dimethylamino)-2-oxoethyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid.

Molecular Properties

Compound Name13-cyclohexyl-5-[2-(dimethylamino)-2-oxoethyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
PubChem CID11995224
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC Name13-cyclohexyl-5-[2-(dimethylamino)-2-oxoethyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
SMILESCN(C)C(=O)CN1CCn2c(c(C3CCCCC3)c3ccc(C(=O)O)cc32)-c2ccccc21
InChIInChI=1S/C27H31N3O3/c1-28(2)24(31)17-29-14-15-30-23-16-19(27(32)33)12-13-20(23)25(18-8-4-3-5-9-18)26(30)21-10-6-7-11-22(21)29/h6-7,10-13,16,18H,3-5,8-9,14-15,17H2,1-2H3,(H,32,33)
InChIKeyOEMFLNNRPUAOBO-UHFFFAOYSA-N
XLogP4.96
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-5-[2-(dimethylamino)-2-oxoethyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid?
The IUPAC name of 13-cyclohexyl-5-[2-(dimethylamino)-2-oxoethyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid (CID 11995224) is 13-cyclohexyl-5-[2-(dimethylamino)-2-oxoethyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid.
What is the SMILES notation for 13-cyclohexyl-5-[2-(dimethylamino)-2-oxoethyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid?
The canonical SMILES for 13-cyclohexyl-5-[2-(dimethylamino)-2-oxoethyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid is CN(C)C(=O)CN1CCn2c(c(C3CCCCC3)c3ccc(C(=O)O)cc32)-c2ccccc21.
What is the InChIKey of 13-cyclohexyl-5-[2-(dimethylamino)-2-oxoethyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid?
The InChIKey is OEMFLNNRPUAOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-28(2)24(31)17-29-14-15-30-23-16-19(27(32)33)12-13-20(23)25(18-8-4-3-5-9-18)26(30)21-10-6-7-11-22(21)29/h6-7,10-13,16,18H,3-5,8-9,14-15,17H2,1-2H3,(H,32,33).
What are the key properties of 13-cyclohexyl-5-[2-(dimethylamino)-2-oxoethyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid?
13-cyclohexyl-5-[2-(dimethylamino)-2-oxoethyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid has a molecular weight of 445.56 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-cyclohexyl-5-[2-(dimethylamino)-2-oxoethyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid is sourced from PubChem (CID 11995224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).