methyl 13-cyclohexyl-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepine-10-carboxylate;methyl 3-cyclohexyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1H-indole-6-carboxylate

C51H58N4O6 — CID 158122149

IUPACmethyl 13-cyclohexyl-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepine-10-carboxylate;methyl 3-cyclohexyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c(-c3ccccc3NC(=O)OC(C)(C)C)[nH]c2c1.COC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCNc1ccccc1-3
InChIInChI=1S/C27H32N2O4.C24H26N2O2/c1-27(2,3)33-26(31)29-21-13-9-8-12-20(21)24-23(17-10-6-5-7-11-17)19-15-14-18(25(30)32-4)16-22(19)28-24;1-28-24(27)17-11-12-19-21(15-17)26-14-13-25-20-10-6-5-9-18(20)23(26)22(19)16-7-3-2-4-8-16/h8-9,12-17,28H,5-7,10-11H2,1-4H3,(H,29,31);5-6,9-12,15-16,25H,2-4,7-8,13-14H2,1H3
InChIKeyFRSSWLCJKZVYAU-UHFFFAOYSA-N
MW823.05 g/mol
LogP12.58
Rot. Bonds6

About methyl 13-cyclohexyl-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepine-10-carboxylate;methyl 3-cyclohexyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1H-indole-6-carboxylate

methyl 13-cyclohexyl-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepine-10-carboxylate;methyl 3-cyclohexyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1H-indole-6-carboxylate (PubChem CID 158122149) has the molecular formula C51H58N4O6 and a molecular weight of 823.05 g/mol. Its IUPAC name is methyl 13-cyclohexyl-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepine-10-carboxylate;methyl 3-cyclohexyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1H-indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 13-cyclohexyl-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepine-10-carboxylate;methyl 3-cyclohexyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1H-indole-6-carboxylate
PubChem CID158122149
Molecular FormulaC51H58N4O6
Molecular Weight823.05 g/mol
Exact Mass822.44
IUPAC Namemethyl 13-cyclohexyl-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepine-10-carboxylate;methyl 3-cyclohexyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c(-c3ccccc3NC(=O)OC(C)(C)C)[nH]c2c1.COC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCNc1ccccc1-3
InChIInChI=1S/C27H32N2O4.C24H26N2O2/c1-27(2,3)33-26(31)29-21-13-9-8-12-20(21)24-23(17-10-6-5-7-11-17)19-15-14-18(25(30)32-4)16-22(19)28-24;1-28-24(27)17-11-12-19-21(15-17)26-14-13-25-20-10-6-5-9-18(20)23(26)22(19)16-7-3-2-4-8-16/h8-9,12-17,28H,5-7,10-11H2,1-4H3,(H,29,31);5-6,9-12,15-16,25H,2-4,7-8,13-14H2,1H3
InChIKeyFRSSWLCJKZVYAU-UHFFFAOYSA-N
XLogP12.58
TPSA123.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.05
LogP ≤ 512.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 13-cyclohexyl-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepine-10-carboxylate;methyl 3-cyclohexyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1H-indole-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 13-cyclohexyl-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepine-10-carboxylate;methyl 3-cyclohexyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1H-indole-6-carboxylate?
The IUPAC name of methyl 13-cyclohexyl-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepine-10-carboxylate;methyl 3-cyclohexyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1H-indole-6-carboxylate (CID 158122149) is methyl 13-cyclohexyl-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepine-10-carboxylate;methyl 3-cyclohexyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1H-indole-6-carboxylate.
What is the SMILES notation for methyl 13-cyclohexyl-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepine-10-carboxylate;methyl 3-cyclohexyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1H-indole-6-carboxylate?
The canonical SMILES for methyl 13-cyclohexyl-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepine-10-carboxylate;methyl 3-cyclohexyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1H-indole-6-carboxylate is COC(=O)c1ccc2c(C3CCCCC3)c(-c3ccccc3NC(=O)OC(C)(C)C)[nH]c2c1.COC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCNc1ccccc1-3.
What is the InChIKey of methyl 13-cyclohexyl-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepine-10-carboxylate;methyl 3-cyclohexyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1H-indole-6-carboxylate?
The InChIKey is FRSSWLCJKZVYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O4.C24H26N2O2/c1-27(2,3)33-26(31)29-21-13-9-8-12-20(21)24-23(17-10-6-5-7-11-17)19-15-14-18(25(30)32-4)16-22(19)28-24;1-28-24(27)17-11-12-19-21(15-17)26-14-13-25-20-10-6-5-9-18(20)23(26)22(19)16-7-3-2-4-8-16/h8-9,12-17,28H,5-7,10-11H2,1-4H3,(H,29,31);5-6,9-12,15-16,25H,2-4,7-8,13-14H2,1H3.
What are the key properties of methyl 13-cyclohexyl-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepine-10-carboxylate;methyl 3-cyclohexyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1H-indole-6-carboxylate?
methyl 13-cyclohexyl-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepine-10-carboxylate;methyl 3-cyclohexyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1H-indole-6-carboxylate has a molecular weight of 823.05 g/mol, XLogP of 12.58, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 13-cyclohexyl-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepine-10-carboxylate;methyl 3-cyclohexyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1H-indole-6-carboxylate is sourced from PubChem (CID 158122149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).