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

C27H33N3O2 — CID 11994888

IUPAC13-cyclohexyl-5-[2-(dimethylamino)ethyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
SMILESCN(C)CCN1CCn2c(c(C3CCCCC3)c3ccc(C(=O)O)cc32)-c2ccccc21
InChIInChI=1S/C27H33N3O2/c1-28(2)14-15-29-16-17-30-24-18-20(27(31)32)12-13-21(24)25(19-8-4-3-5-9-19)26(30)22-10-6-7-11-23(22)29/h6-7,10-13,18-19H,3-5,8-9,14-17H2,1-2H3,(H,31,32)
InChIKeyLQZXCOLAMRQZER-UHFFFAOYSA-N
MW431.58 g/mol
LogP5.44
Rot. Bonds5

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

13-cyclohexyl-5-[2-(dimethylamino)ethyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid (PubChem CID 11994888) has the molecular formula C27H33N3O2 and a molecular weight of 431.58 g/mol. Its IUPAC name is 13-cyclohexyl-5-[2-(dimethylamino)ethyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid.

Molecular Properties

Compound Name13-cyclohexyl-5-[2-(dimethylamino)ethyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
PubChem CID11994888
Molecular FormulaC27H33N3O2
Molecular Weight431.58 g/mol
Exact Mass431.26
IUPAC Name13-cyclohexyl-5-[2-(dimethylamino)ethyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
SMILESCN(C)CCN1CCn2c(c(C3CCCCC3)c3ccc(C(=O)O)cc32)-c2ccccc21
InChIInChI=1S/C27H33N3O2/c1-28(2)14-15-29-16-17-30-24-18-20(27(31)32)12-13-21(24)25(19-8-4-3-5-9-19)26(30)22-10-6-7-11-23(22)29/h6-7,10-13,18-19H,3-5,8-9,14-17H2,1-2H3,(H,31,32)
InChIKeyLQZXCOLAMRQZER-UHFFFAOYSA-N
XLogP5.44
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.58
LogP ≤ 55.44
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)ethyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid?
The IUPAC name of 13-cyclohexyl-5-[2-(dimethylamino)ethyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid (CID 11994888) is 13-cyclohexyl-5-[2-(dimethylamino)ethyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid.
What is the SMILES notation for 13-cyclohexyl-5-[2-(dimethylamino)ethyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid?
The canonical SMILES for 13-cyclohexyl-5-[2-(dimethylamino)ethyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid is CN(C)CCN1CCn2c(c(C3CCCCC3)c3ccc(C(=O)O)cc32)-c2ccccc21.
What is the InChIKey of 13-cyclohexyl-5-[2-(dimethylamino)ethyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid?
The InChIKey is LQZXCOLAMRQZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O2/c1-28(2)14-15-29-16-17-30-24-18-20(27(31)32)12-13-21(24)25(19-8-4-3-5-9-19)26(30)22-10-6-7-11-23(22)29/h6-7,10-13,18-19H,3-5,8-9,14-17H2,1-2H3,(H,31,32).
What are the key properties of 13-cyclohexyl-5-[2-(dimethylamino)ethyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid?
13-cyclohexyl-5-[2-(dimethylamino)ethyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid has a molecular weight of 431.58 g/mol, XLogP of 5.44, 5 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)ethyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid is sourced from PubChem (CID 11994888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).