(3aS,8bS)-7-methoxy-3a-methyl-2,3,4,8b-tetrahydro-1H-cyclopenta[b]indole

C13H17NO — CID 101449816

IUPAC(3aS,8bS)-7-methoxy-3a-methyl-2,3,4,8b-tetrahydro-1H-cyclopenta[b]indole
SMILESCOc1ccc2c(c1)[C@@H]1CCC[C@]1(C)N2
InChIInChI=1S/C13H17NO/c1-13-7-3-4-11(13)10-8-9(15-2)5-6-12(10)14-13/h5-6,8,11,14H,3-4,7H2,1-2H3/t11-,13-/m0/s1
InChIKeyPPGUKPUEWCZMJE-AAEUAGOBSA-N
MW203.29 g/mol
LogP3.15
Rot. Bonds1

About (3aS,8bS)-7-methoxy-3a-methyl-2,3,4,8b-tetrahydro-1H-cyclopenta[b]indole

(3aS,8bS)-7-methoxy-3a-methyl-2,3,4,8b-tetrahydro-1H-cyclopenta[b]indole (PubChem CID 101449816) has the molecular formula C13H17NO and a molecular weight of 203.29 g/mol. Its IUPAC name is (3aS,8bS)-7-methoxy-3a-methyl-2,3,4,8b-tetrahydro-1H-cyclopenta[b]indole.

Molecular Properties

Compound Name(3aS,8bS)-7-methoxy-3a-methyl-2,3,4,8b-tetrahydro-1H-cyclopenta[b]indole
PubChem CID101449816
Molecular FormulaC13H17NO
Molecular Weight203.29 g/mol
Exact Mass203.13
IUPAC Name(3aS,8bS)-7-methoxy-3a-methyl-2,3,4,8b-tetrahydro-1H-cyclopenta[b]indole
SMILESCOc1ccc2c(c1)[C@@H]1CCC[C@]1(C)N2
InChIInChI=1S/C13H17NO/c1-13-7-3-4-11(13)10-8-9(15-2)5-6-12(10)14-13/h5-6,8,11,14H,3-4,7H2,1-2H3/t11-,13-/m0/s1
InChIKeyPPGUKPUEWCZMJE-AAEUAGOBSA-N
XLogP3.15
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

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(2S,3S)-5-methoxy-2,3-dimethyl-2,3-dihydro-1H-indole
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5-methoxy-2,3-dihydro-1H-benzimidazol-2-amine
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(7-methoxy-1,2,3,8b-tetrahydrocyclopenta[b][1]benzofuran-3a-yl)oxy-trimethylsilane
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3-(1-adamantyl)-5-methoxy-2,3-dihydro-1H-indole
CID 106985853
3-(cyclopentylmethyl)-5-methoxy-2,3-dihydro-1H-indole
CID 106986010
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4-(azetidin-1-yl)-6-methoxy-1,2,3,4-tetrahydroquinoline
CID 105472992
4-hydroxy-6-methoxy-3,4-dihydro-1H-quinolin-2-one
CID 130007478
(5aS,10bS)-9-methoxy-5a,7-dimethyl-6,10b-dihydro-5H-indeno[2,1-b]indole
CID 67733815
5-methoxy-2-methyl-2,3-dihydro-1H-benzimidazole
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2-cyclopropyl-4-methoxy-1-phenylbenzene
CID 173009156

Frequently Asked Questions

What is the IUPAC name of (3aS,8bS)-7-methoxy-3a-methyl-2,3,4,8b-tetrahydro-1H-cyclopenta[b]indole?
The IUPAC name of (3aS,8bS)-7-methoxy-3a-methyl-2,3,4,8b-tetrahydro-1H-cyclopenta[b]indole (CID 101449816) is (3aS,8bS)-7-methoxy-3a-methyl-2,3,4,8b-tetrahydro-1H-cyclopenta[b]indole.
What is the SMILES notation for (3aS,8bS)-7-methoxy-3a-methyl-2,3,4,8b-tetrahydro-1H-cyclopenta[b]indole?
The canonical SMILES for (3aS,8bS)-7-methoxy-3a-methyl-2,3,4,8b-tetrahydro-1H-cyclopenta[b]indole is COc1ccc2c(c1)[C@@H]1CCC[C@]1(C)N2.
What is the InChIKey of (3aS,8bS)-7-methoxy-3a-methyl-2,3,4,8b-tetrahydro-1H-cyclopenta[b]indole?
The InChIKey is PPGUKPUEWCZMJE-AAEUAGOBSA-N. The full InChI is InChI=1S/C13H17NO/c1-13-7-3-4-11(13)10-8-9(15-2)5-6-12(10)14-13/h5-6,8,11,14H,3-4,7H2,1-2H3/t11-,13-/m0/s1.
What are the key properties of (3aS,8bS)-7-methoxy-3a-methyl-2,3,4,8b-tetrahydro-1H-cyclopenta[b]indole?
(3aS,8bS)-7-methoxy-3a-methyl-2,3,4,8b-tetrahydro-1H-cyclopenta[b]indole has a molecular weight of 203.29 g/mol, XLogP of 3.15, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8bS)-7-methoxy-3a-methyl-2,3,4,8b-tetrahydro-1H-cyclopenta[b]indole is sourced from PubChem (CID 101449816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).