[(8bS)-3,4-dibenzyl-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methylcarbamate

C27H29N3O2 — CID 10764956

IUPAC[(8bS)-3,4-dibenzyl-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methylcarbamate
SMILESCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(Cc3ccccc3)C1N2Cc1ccccc1
InChIInChI=1S/C27H29N3O2/c1-27-15-16-29(18-20-9-5-3-6-10-20)25(27)30(19-21-11-7-4-8-12-21)24-14-13-22(17-23(24)27)32-26(31)28-2/h3-14,17,25H,15-16,18-19H2,1-2H3,(H,28,31)/t25?,27-/m0/s1
InChIKeyYSZQKPILONCHJM-GPNIZQGCSA-N
MW427.55 g/mol
LogP4.91
Rot. Bonds5

About [(8bS)-3,4-dibenzyl-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methylcarbamate

[(8bS)-3,4-dibenzyl-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methylcarbamate (PubChem CID 10764956) has the molecular formula C27H29N3O2 and a molecular weight of 427.55 g/mol. Its IUPAC name is [(8bS)-3,4-dibenzyl-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methylcarbamate.

Molecular Properties

Compound Name[(8bS)-3,4-dibenzyl-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methylcarbamate
PubChem CID10764956
Molecular FormulaC27H29N3O2
Molecular Weight427.55 g/mol
Exact Mass427.23
IUPAC Name[(8bS)-3,4-dibenzyl-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methylcarbamate
SMILESCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(Cc3ccccc3)C1N2Cc1ccccc1
InChIInChI=1S/C27H29N3O2/c1-27-15-16-29(18-20-9-5-3-6-10-20)25(27)30(19-21-11-7-4-8-12-21)24-14-13-22(17-23(24)27)32-26(31)28-2/h3-14,17,25H,15-16,18-19H2,1-2H3,(H,28,31)/t25?,27-/m0/s1
InChIKeyYSZQKPILONCHJM-GPNIZQGCSA-N
XLogP4.91
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(8bS)-3,4-dibenzyl-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methylcarbamate?
The IUPAC name of [(8bS)-3,4-dibenzyl-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methylcarbamate (CID 10764956) is [(8bS)-3,4-dibenzyl-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methylcarbamate.
What is the SMILES notation for [(8bS)-3,4-dibenzyl-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methylcarbamate?
The canonical SMILES for [(8bS)-3,4-dibenzyl-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methylcarbamate is CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(Cc3ccccc3)C1N2Cc1ccccc1.
What is the InChIKey of [(8bS)-3,4-dibenzyl-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methylcarbamate?
The InChIKey is YSZQKPILONCHJM-GPNIZQGCSA-N. The full InChI is InChI=1S/C27H29N3O2/c1-27-15-16-29(18-20-9-5-3-6-10-20)25(27)30(19-21-11-7-4-8-12-21)24-14-13-22(17-23(24)27)32-26(31)28-2/h3-14,17,25H,15-16,18-19H2,1-2H3,(H,28,31)/t25?,27-/m0/s1.
What are the key properties of [(8bS)-3,4-dibenzyl-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methylcarbamate?
[(8bS)-3,4-dibenzyl-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methylcarbamate has a molecular weight of 427.55 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8bS)-3,4-dibenzyl-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methylcarbamate is sourced from PubChem (CID 10764956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).