tert-butyl 13-cyclohexyl-10-formyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-5-carboxylate

C28H32N2O3 — CID 143186496

IUPACtert-butyl 13-cyclohexyl-10-formyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCn2c(c(C3CCCCC3)c3ccc(C=O)cc32)-c2ccccc21
InChIInChI=1S/C28H32N2O3/c1-28(2,3)33-27(32)30-16-15-29-24-17-19(18-31)13-14-21(24)25(20-9-5-4-6-10-20)26(29)22-11-7-8-12-23(22)30/h7-8,11-14,17-18,20H,4-6,9-10,15-16H2,1-3H3
InChIKeyPAPPQXWJGVCWHS-UHFFFAOYSA-N
MW444.58 g/mol
LogP6.92
Rot. Bonds2

About tert-butyl 13-cyclohexyl-10-formyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-5-carboxylate

tert-butyl 13-cyclohexyl-10-formyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-5-carboxylate (PubChem CID 143186496) has the molecular formula C28H32N2O3 and a molecular weight of 444.58 g/mol. Its IUPAC name is tert-butyl 13-cyclohexyl-10-formyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 13-cyclohexyl-10-formyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-5-carboxylate
PubChem CID143186496
Molecular FormulaC28H32N2O3
Molecular Weight444.58 g/mol
Exact Mass444.24
IUPAC Nametert-butyl 13-cyclohexyl-10-formyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCn2c(c(C3CCCCC3)c3ccc(C=O)cc32)-c2ccccc21
InChIInChI=1S/C28H32N2O3/c1-28(2,3)33-27(32)30-16-15-29-24-17-19(18-31)13-14-21(24)25(20-9-5-4-6-10-20)26(29)22-11-7-8-12-23(22)30/h7-8,11-14,17-18,20H,4-6,9-10,15-16H2,1-3H3
InChIKeyPAPPQXWJGVCWHS-UHFFFAOYSA-N
XLogP6.92
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.58
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze tert-butyl 13-cyclohexyl-10-formyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-5-carboxylate with MolForge

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Related Compounds

tert-butyl 13-cyclohexyl-10-[[1-[[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]carbamoyl]cyclopentyl]carbamoyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-5-carboxylate
CID 73233247
tert-butyl 13-cyclohexyl-10-[[1-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]carbamoyl]cyclopentyl]iminocarbamoyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-5-carboxylate
CID 89337392
tert-butyl 2,7-diformylcarbazole-9-carboxylate
CID 10829746
13-cyclohexyl-4-(methylamino)-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbaldehyde
CID 87160050
13-cyclohexyl-5-[2-[ethenyl(2-methoxyethyl)amino]ethyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
CID 143093493
5-[2-(1-acetylpiperidin-4-yl)ethyl]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
CID 66805557
13-cyclohexyl-5-(2-oxo-2-thiomorpholin-4-ylethyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid;methyl 13-cyclohexyl-5-(2-oxo-2-thiomorpholin-4-ylethyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylate;hydrochloride
CID 159584879
5-[2-(4-aminopiperidin-1-yl)ethyl]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
CID 154546921
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
1-[13-cyclohexyl-5-[2-(1-ethylpiperidin-4-yl)ethyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepin-10-yl]ethanone
CID 143093716
13-cyclohexyl-5-[2-(1-cyclopentylpiperidin-4-yl)ethyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
CID 58826674
13-cyclohexyl-6-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carbaldehyde
CID 143427560

Frequently Asked Questions

What is the IUPAC name of tert-butyl 13-cyclohexyl-10-formyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-5-carboxylate?
The IUPAC name of tert-butyl 13-cyclohexyl-10-formyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-5-carboxylate (CID 143186496) is tert-butyl 13-cyclohexyl-10-formyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-5-carboxylate.
What is the SMILES notation for tert-butyl 13-cyclohexyl-10-formyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-5-carboxylate?
The canonical SMILES for tert-butyl 13-cyclohexyl-10-formyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-5-carboxylate is CC(C)(C)OC(=O)N1CCn2c(c(C3CCCCC3)c3ccc(C=O)cc32)-c2ccccc21.
What is the InChIKey of tert-butyl 13-cyclohexyl-10-formyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-5-carboxylate?
The InChIKey is PAPPQXWJGVCWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O3/c1-28(2,3)33-27(32)30-16-15-29-24-17-19(18-31)13-14-21(24)25(20-9-5-4-6-10-20)26(29)22-11-7-8-12-23(22)30/h7-8,11-14,17-18,20H,4-6,9-10,15-16H2,1-3H3.
What are the key properties of tert-butyl 13-cyclohexyl-10-formyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-5-carboxylate?
tert-butyl 13-cyclohexyl-10-formyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-5-carboxylate has a molecular weight of 444.58 g/mol, XLogP of 6.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 13-cyclohexyl-10-formyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 143186496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).