3-chloro-13-cyclohexyl-5-[(E)-2-piperidin-1-ylethenyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid

C30H34ClN3O2 — CID 143093828

IUPAC3-chloro-13-cyclohexyl-5-[(E)-2-piperidin-1-ylethenyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCN(/C=C/N1CCCCC1)c1cc(Cl)ccc1-3
InChIInChI=1S/C30H34ClN3O2/c31-23-10-12-25-26(20-23)33(16-15-32-13-5-2-6-14-32)17-18-34-27-19-22(30(35)36)9-11-24(27)28(29(25)34)21-7-3-1-4-8-21/h9-12,15-16,19-21H,1-8,13-14,17-18H2,(H,35,36)/b16-15+
InChIKeyKLLHWBFOFCMDQB-FOCLMDBBSA-N
MW504.07 g/mol
LogP7.48
Rot. Bonds4

About 3-chloro-13-cyclohexyl-5-[(E)-2-piperidin-1-ylethenyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid

3-chloro-13-cyclohexyl-5-[(E)-2-piperidin-1-ylethenyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid (PubChem CID 143093828) has the molecular formula C30H34ClN3O2 and a molecular weight of 504.07 g/mol. Its IUPAC name is 3-chloro-13-cyclohexyl-5-[(E)-2-piperidin-1-ylethenyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid.

Molecular Properties

Compound Name3-chloro-13-cyclohexyl-5-[(E)-2-piperidin-1-ylethenyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
PubChem CID143093828
Molecular FormulaC30H34ClN3O2
Molecular Weight504.07 g/mol
Exact Mass503.23
IUPAC Name3-chloro-13-cyclohexyl-5-[(E)-2-piperidin-1-ylethenyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCN(/C=C/N1CCCCC1)c1cc(Cl)ccc1-3
InChIInChI=1S/C30H34ClN3O2/c31-23-10-12-25-26(20-23)33(16-15-32-13-5-2-6-14-32)17-18-34-27-19-22(30(35)36)9-11-24(27)28(29(25)34)21-7-3-1-4-8-21/h9-12,15-16,19-21H,1-8,13-14,17-18H2,(H,35,36)/b16-15+
InChIKeyKLLHWBFOFCMDQB-FOCLMDBBSA-N
XLogP7.48
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.07
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-chloro-13-cyclohexyl-5-[(E)-2-piperidin-1-ylethenyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid with MolForge

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Related Compounds

13-cyclohexyl-3-hydroxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 11617733
13-cyclohexyl-5-(2-piperidin-1-ylethyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
CID 11994889
5-[2-(1-chloropiperidin-3-yl)ethyl]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
CID 89054567
13-cyclohexyl-5-[2-(1-cyclopentylpiperidin-4-yl)ethyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
CID 58826674
5-[2-(1-acetylpiperidin-4-yl)ethyl]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
CID 66805557
5-[2-(4-aminopiperidin-1-yl)ethyl]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
CID 154546921
3-(3-chlorophenoxy)-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid
CID 23152659
3-cyclohexyl-10,14-diazapentacyclo[12.7.0.02,10.04,9.015,20]henicosa-1(21),2,4(9),5,7,15,17,19-octaene-7-carboxylic acid
CID 59664843
6-cyano-13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 68613525
12-cyclohexyl-5,6-dihydroindolo[2,1-a]isoquinoline-9-carboxylic acid;methyl 12-cyclohexyl-5,6-dihydroindolo[2,1-a]isoquinoline-9-carboxylate
CID 157061369
13-cyclohexyl-5-[2-[ethenyl(2-methoxyethyl)amino]ethyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
CID 143093493
13-cyclohexyl-6-oxo-5-propyl-7H-indolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
CID 71170970

Frequently Asked Questions

What is the IUPAC name of 3-chloro-13-cyclohexyl-5-[(E)-2-piperidin-1-ylethenyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid?
The IUPAC name of 3-chloro-13-cyclohexyl-5-[(E)-2-piperidin-1-ylethenyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid (CID 143093828) is 3-chloro-13-cyclohexyl-5-[(E)-2-piperidin-1-ylethenyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid.
What is the SMILES notation for 3-chloro-13-cyclohexyl-5-[(E)-2-piperidin-1-ylethenyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid?
The canonical SMILES for 3-chloro-13-cyclohexyl-5-[(E)-2-piperidin-1-ylethenyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid is O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCN(/C=C/N1CCCCC1)c1cc(Cl)ccc1-3.
What is the InChIKey of 3-chloro-13-cyclohexyl-5-[(E)-2-piperidin-1-ylethenyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid?
The InChIKey is KLLHWBFOFCMDQB-FOCLMDBBSA-N. The full InChI is InChI=1S/C30H34ClN3O2/c31-23-10-12-25-26(20-23)33(16-15-32-13-5-2-6-14-32)17-18-34-27-19-22(30(35)36)9-11-24(27)28(29(25)34)21-7-3-1-4-8-21/h9-12,15-16,19-21H,1-8,13-14,17-18H2,(H,35,36)/b16-15+.
What are the key properties of 3-chloro-13-cyclohexyl-5-[(E)-2-piperidin-1-ylethenyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid?
3-chloro-13-cyclohexyl-5-[(E)-2-piperidin-1-ylethenyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid has a molecular weight of 504.07 g/mol, XLogP of 7.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-13-cyclohexyl-5-[(E)-2-piperidin-1-ylethenyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid is sourced from PubChem (CID 143093828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).