[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-cyclohexylcarbamate

C20H29N3O2 — CID 14349764

IUPAC[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-cyclohexylcarbamate
SMILESCN1CC[C@@]2(C)c3cc(OC(=O)NC4CCCCC4)ccc3N(C)[C@@H]12
InChIInChI=1S/C20H29N3O2/c1-20-11-12-22(2)18(20)23(3)17-10-9-15(13-16(17)20)25-19(24)21-14-7-5-4-6-8-14/h9-10,13-14,18H,4-8,11-12H2,1-3H3,(H,21,24)/t18-,20+/m1/s1
InChIKeyBWVWQXWHXUEKMM-QUCCMNQESA-N
MW343.47 g/mol
LogP3.48
Rot. Bonds2

About [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-cyclohexylcarbamate

[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-cyclohexylcarbamate (PubChem CID 14349764) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-cyclohexylcarbamate.

Molecular Properties

Compound Name[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-cyclohexylcarbamate
PubChem CID14349764
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC Name[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-cyclohexylcarbamate
SMILESCN1CC[C@@]2(C)c3cc(OC(=O)NC4CCCCC4)ccc3N(C)[C@@H]12
InChIInChI=1S/C20H29N3O2/c1-20-11-12-22(2)18(20)23(3)17-10-9-15(13-16(17)20)25-19(24)21-14-7-5-4-6-8-14/h9-10,13-14,18H,4-8,11-12H2,1-3H3,(H,21,24)/t18-,20+/m1/s1
InChIKeyBWVWQXWHXUEKMM-QUCCMNQESA-N
XLogP3.48
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-cyclohexylcarbamate?
The IUPAC name of [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-cyclohexylcarbamate (CID 14349764) is [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-cyclohexylcarbamate.
What is the SMILES notation for [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-cyclohexylcarbamate?
The canonical SMILES for [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-cyclohexylcarbamate is CN1CC[C@@]2(C)c3cc(OC(=O)NC4CCCCC4)ccc3N(C)[C@@H]12.
What is the InChIKey of [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-cyclohexylcarbamate?
The InChIKey is BWVWQXWHXUEKMM-QUCCMNQESA-N. The full InChI is InChI=1S/C20H29N3O2/c1-20-11-12-22(2)18(20)23(3)17-10-9-15(13-16(17)20)25-19(24)21-14-7-5-4-6-8-14/h9-10,13-14,18H,4-8,11-12H2,1-3H3,(H,21,24)/t18-,20+/m1/s1.
What are the key properties of [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-cyclohexylcarbamate?
[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-cyclohexylcarbamate has a molecular weight of 343.47 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-cyclohexylcarbamate is sourced from PubChem (CID 14349764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).