[(3aS,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl]carbamoyl N-cyclohexyl-N-methylcarbamate

C22H32N4O3 — CID 22841986

IUPAC[(3aS,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl]carbamoyl N-cyclohexyl-N-methylcarbamate
SMILESCN(C(=O)OC(=O)Nc1ccc2c(c1)[C@]1(C)CCN(C)[C@H]1N2C)C1CCCCC1
InChIInChI=1S/C22H32N4O3/c1-22-12-13-24(2)19(22)26(4)18-11-10-15(14-17(18)22)23-20(27)29-21(28)25(3)16-8-6-5-7-9-16/h10-11,14,16,19H,5-9,12-13H2,1-4H3,(H,23,27)/t19-,22-/m0/s1
InChIKeyHYZROYLKKRFSMZ-UGKGYDQZSA-N
MW400.52 g/mol
LogP3.99
Rot. Bonds2

About [(3aS,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl]carbamoyl N-cyclohexyl-N-methylcarbamate

[(3aS,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl]carbamoyl N-cyclohexyl-N-methylcarbamate (PubChem CID 22841986) has the molecular formula C22H32N4O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is [(3aS,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl]carbamoyl N-cyclohexyl-N-methylcarbamate.

Molecular Properties

Compound Name[(3aS,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl]carbamoyl N-cyclohexyl-N-methylcarbamate
PubChem CID22841986
Molecular FormulaC22H32N4O3
Molecular Weight400.52 g/mol
Exact Mass400.25
IUPAC Name[(3aS,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl]carbamoyl N-cyclohexyl-N-methylcarbamate
SMILESCN(C(=O)OC(=O)Nc1ccc2c(c1)[C@]1(C)CCN(C)[C@H]1N2C)C1CCCCC1
InChIInChI=1S/C22H32N4O3/c1-22-12-13-24(2)19(22)26(4)18-11-10-15(14-17(18)22)23-20(27)29-21(28)25(3)16-8-6-5-7-9-16/h10-11,14,16,19H,5-9,12-13H2,1-4H3,(H,23,27)/t19-,22-/m0/s1
InChIKeyHYZROYLKKRFSMZ-UGKGYDQZSA-N
XLogP3.99
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3aS,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl]carbamoyl N-cyclohexyl-N-methylcarbamate?
The IUPAC name of [(3aS,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl]carbamoyl N-cyclohexyl-N-methylcarbamate (CID 22841986) is [(3aS,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl]carbamoyl N-cyclohexyl-N-methylcarbamate.
What is the SMILES notation for [(3aS,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl]carbamoyl N-cyclohexyl-N-methylcarbamate?
The canonical SMILES for [(3aS,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl]carbamoyl N-cyclohexyl-N-methylcarbamate is CN(C(=O)OC(=O)Nc1ccc2c(c1)[C@]1(C)CCN(C)[C@H]1N2C)C1CCCCC1.
What is the InChIKey of [(3aS,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl]carbamoyl N-cyclohexyl-N-methylcarbamate?
The InChIKey is HYZROYLKKRFSMZ-UGKGYDQZSA-N. The full InChI is InChI=1S/C22H32N4O3/c1-22-12-13-24(2)19(22)26(4)18-11-10-15(14-17(18)22)23-20(27)29-21(28)25(3)16-8-6-5-7-9-16/h10-11,14,16,19H,5-9,12-13H2,1-4H3,(H,23,27)/t19-,22-/m0/s1.
What are the key properties of [(3aS,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl]carbamoyl N-cyclohexyl-N-methylcarbamate?
[(3aS,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl]carbamoyl N-cyclohexyl-N-methylcarbamate has a molecular weight of 400.52 g/mol, XLogP of 3.99, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl]carbamoyl N-cyclohexyl-N-methylcarbamate is sourced from PubChem (CID 22841986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).