[(8bR)-3-benzyl-4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-phenylcarbamate

C26H27N3O2 — CID 10024747

IUPAC[(8bR)-3-benzyl-4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-phenylcarbamate
SMILESCN1c2ccc(OC(=O)Nc3ccccc3)cc2[C@@]2(C)CCN(Cc3ccccc3)C12
InChIInChI=1S/C26H27N3O2/c1-26-15-16-29(18-19-9-5-3-6-10-19)24(26)28(2)23-14-13-21(17-22(23)26)31-25(30)27-20-11-7-4-8-12-20/h3-14,17,24H,15-16,18H2,1-2H3,(H,27,30)/t24?,26-/m1/s1
InChIKeyPCWMLKUIILKPTC-JUERFOTFSA-N
MW413.52 g/mol
LogP5.24
Rot. Bonds4

About [(8bR)-3-benzyl-4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-phenylcarbamate

[(8bR)-3-benzyl-4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-phenylcarbamate (PubChem CID 10024747) has the molecular formula C26H27N3O2 and a molecular weight of 413.52 g/mol. Its IUPAC name is [(8bR)-3-benzyl-4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-phenylcarbamate.

Molecular Properties

Compound Name[(8bR)-3-benzyl-4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-phenylcarbamate
PubChem CID10024747
Molecular FormulaC26H27N3O2
Molecular Weight413.52 g/mol
Exact Mass413.21
IUPAC Name[(8bR)-3-benzyl-4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-phenylcarbamate
SMILESCN1c2ccc(OC(=O)Nc3ccccc3)cc2[C@@]2(C)CCN(Cc3ccccc3)C12
InChIInChI=1S/C26H27N3O2/c1-26-15-16-29(18-19-9-5-3-6-10-19)24(26)28(2)23-14-13-21(17-22(23)26)31-25(30)27-20-11-7-4-8-12-20/h3-14,17,24H,15-16,18H2,1-2H3,(H,27,30)/t24?,26-/m1/s1
InChIKeyPCWMLKUIILKPTC-JUERFOTFSA-N
XLogP5.24
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.52
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(8bR)-3-benzyl-4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-phenylcarbamate?
The IUPAC name of [(8bR)-3-benzyl-4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-phenylcarbamate (CID 10024747) is [(8bR)-3-benzyl-4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-phenylcarbamate.
What is the SMILES notation for [(8bR)-3-benzyl-4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-phenylcarbamate?
The canonical SMILES for [(8bR)-3-benzyl-4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-phenylcarbamate is CN1c2ccc(OC(=O)Nc3ccccc3)cc2[C@@]2(C)CCN(Cc3ccccc3)C12.
What is the InChIKey of [(8bR)-3-benzyl-4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-phenylcarbamate?
The InChIKey is PCWMLKUIILKPTC-JUERFOTFSA-N. The full InChI is InChI=1S/C26H27N3O2/c1-26-15-16-29(18-19-9-5-3-6-10-19)24(26)28(2)23-14-13-21(17-22(23)26)31-25(30)27-20-11-7-4-8-12-20/h3-14,17,24H,15-16,18H2,1-2H3,(H,27,30)/t24?,26-/m1/s1.
What are the key properties of [(8bR)-3-benzyl-4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-phenylcarbamate?
[(8bR)-3-benzyl-4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-phenylcarbamate has a molecular weight of 413.52 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8bR)-3-benzyl-4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-phenylcarbamate is sourced from PubChem (CID 10024747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).