[(3aR,8bS)-3-(2,2-diphenylethyl)-4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(4-propan-2-ylphenyl)carbamate

C36H39N3O2 — CID 46880287

IUPAC[(3aR,8bS)-3-(2,2-diphenylethyl)-4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(4-propan-2-ylphenyl)carbamate
SMILESCC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(CC(c4ccccc4)c4ccccc4)[C@@H]2N3C)cc1
InChIInChI=1S/C36H39N3O2/c1-25(2)26-15-17-29(18-16-26)37-35(40)41-30-19-20-33-32(23-30)36(3)21-22-39(34(36)38(33)4)24-31(27-11-7-5-8-12-27)28-13-9-6-10-14-28/h5-20,23,25,31,34H,21-22,24H2,1-4H3,(H,37,40)/t34-,36-/m0/s1
InChIKeyKNGAQMBDICLRPO-GIWKVKTRSA-N
MW545.73 g/mol
LogP7.99
Rot. Bonds7

About [(3aR,8bS)-3-(2,2-diphenylethyl)-4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(4-propan-2-ylphenyl)carbamate

[(3aR,8bS)-3-(2,2-diphenylethyl)-4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(4-propan-2-ylphenyl)carbamate (PubChem CID 46880287) has the molecular formula C36H39N3O2 and a molecular weight of 545.73 g/mol. Its IUPAC name is [(3aR,8bS)-3-(2,2-diphenylethyl)-4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(4-propan-2-ylphenyl)carbamate.

Molecular Properties

Compound Name[(3aR,8bS)-3-(2,2-diphenylethyl)-4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(4-propan-2-ylphenyl)carbamate
PubChem CID46880287
Molecular FormulaC36H39N3O2
Molecular Weight545.73 g/mol
Exact Mass545.30
IUPAC Name[(3aR,8bS)-3-(2,2-diphenylethyl)-4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(4-propan-2-ylphenyl)carbamate
SMILESCC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(CC(c4ccccc4)c4ccccc4)[C@@H]2N3C)cc1
InChIInChI=1S/C36H39N3O2/c1-25(2)26-15-17-29(18-16-26)37-35(40)41-30-19-20-33-32(23-30)36(3)21-22-39(34(36)38(33)4)24-31(27-11-7-5-8-12-27)28-13-9-6-10-14-28/h5-20,23,25,31,34H,21-22,24H2,1-4H3,(H,37,40)/t34-,36-/m0/s1
InChIKeyKNGAQMBDICLRPO-GIWKVKTRSA-N
XLogP7.99
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.73
LogP ≤ 57.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3aR,8bS)-3-(2,2-diphenylethyl)-4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(4-propan-2-ylphenyl)carbamate with MolForge

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

Launch Full Analysis

Related Compounds

[(8bR)-3-benzyl-4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-phenylcarbamate
CID 10024747
[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(4-phenylmethoxyphenyl)carbamate
CID 10503416
[(8bR)-4,8b-dimethyl-2,3a-dihydro-1H-furo[2,3-b]indol-7-yl] N-(4-propan-2-ylphenyl)carbamate
CID 23645295
(4,8b-dimethyl-1,2,3,3a-tetrahydropyrrolo[2,3-b]indol-7-yl) N-(4-propan-2-ylphenyl)carbamate
CID 609285
[(3aR,8bS)-4,8b-dimethyl-3-(2-phenylethyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(4-hexoxyphenyl)carbamate
CID 46880681
[(8bS)-4,8b-dimethyl-3-(2-phenylethyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamate
CID 46235824
[(8bS)-3-benzyl-8b-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-7-yl] N-(4-propan-2-ylphenyl)carbamate
CID 11953524
8b-methyl-7-[(4-propan-2-ylphenyl)carbamoyloxy]-1,2,3,3a-tetrahydropyrrolo[2,3-b]indole-4-carboxylic acid
CID 123918770
[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(2,6-dimethylphenyl)carbamate
CID 14349781
[(8bR)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methylcarbamate
CID 14107712
[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(3-cyanophenyl)carbamate
CID 46880535
[(3aR,8bR)-3,4-dimethyl-8b-prop-2-enyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-phenylcarbamate
CID 70688507

Frequently Asked Questions

What is the IUPAC name of [(3aR,8bS)-3-(2,2-diphenylethyl)-4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(4-propan-2-ylphenyl)carbamate?
The IUPAC name of [(3aR,8bS)-3-(2,2-diphenylethyl)-4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(4-propan-2-ylphenyl)carbamate (CID 46880287) is [(3aR,8bS)-3-(2,2-diphenylethyl)-4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(4-propan-2-ylphenyl)carbamate.
What is the SMILES notation for [(3aR,8bS)-3-(2,2-diphenylethyl)-4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(4-propan-2-ylphenyl)carbamate?
The canonical SMILES for [(3aR,8bS)-3-(2,2-diphenylethyl)-4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(4-propan-2-ylphenyl)carbamate is CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(CC(c4ccccc4)c4ccccc4)[C@@H]2N3C)cc1.
What is the InChIKey of [(3aR,8bS)-3-(2,2-diphenylethyl)-4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(4-propan-2-ylphenyl)carbamate?
The InChIKey is KNGAQMBDICLRPO-GIWKVKTRSA-N. The full InChI is InChI=1S/C36H39N3O2/c1-25(2)26-15-17-29(18-16-26)37-35(40)41-30-19-20-33-32(23-30)36(3)21-22-39(34(36)38(33)4)24-31(27-11-7-5-8-12-27)28-13-9-6-10-14-28/h5-20,23,25,31,34H,21-22,24H2,1-4H3,(H,37,40)/t34-,36-/m0/s1.
What are the key properties of [(3aR,8bS)-3-(2,2-diphenylethyl)-4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(4-propan-2-ylphenyl)carbamate?
[(3aR,8bS)-3-(2,2-diphenylethyl)-4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(4-propan-2-ylphenyl)carbamate has a molecular weight of 545.73 g/mol, XLogP of 7.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,8bS)-3-(2,2-diphenylethyl)-4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(4-propan-2-ylphenyl)carbamate is sourced from PubChem (CID 46880287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).