(3aS,9bS)-9b-butyl-3-methyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-8-ol

C17H25NO — CID 3042934

IUPAC(3aS,9bS)-9b-butyl-3-methyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-8-ol
SMILESCCCC[C@@]12CCN(C)[C@H]1CCc1ccc(O)cc12
InChIInChI=1S/C17H25NO/c1-3-4-9-17-10-11-18(2)16(17)8-6-13-5-7-14(19)12-15(13)17/h5,7,12,16,19H,3-4,6,8-11H2,1-2H3/t16-,17-/m0/s1
InChIKeyMPNUDZSNJPIQNO-IRXDYDNUSA-N
MW259.39 g/mol
LogP3.47
Rot. Bonds3

About (3aS,9bS)-9b-butyl-3-methyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-8-ol

(3aS,9bS)-9b-butyl-3-methyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-8-ol (PubChem CID 3042934) has the molecular formula C17H25NO and a molecular weight of 259.39 g/mol. Its IUPAC name is (3aS,9bS)-9b-butyl-3-methyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-8-ol.

Molecular Properties

Compound Name(3aS,9bS)-9b-butyl-3-methyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-8-ol
PubChem CID3042934
Molecular FormulaC17H25NO
Molecular Weight259.39 g/mol
Exact Mass259.19
IUPAC Name(3aS,9bS)-9b-butyl-3-methyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-8-ol
SMILESCCCC[C@@]12CCN(C)[C@H]1CCc1ccc(O)cc12
InChIInChI=1S/C17H25NO/c1-3-4-9-17-10-11-18(2)16(17)8-6-13-5-7-14(19)12-15(13)17/h5,7,12,16,19H,3-4,6,8-11H2,1-2H3/t16-,17-/m0/s1
InChIKeyMPNUDZSNJPIQNO-IRXDYDNUSA-N
XLogP3.47
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS,9bS)-9b-butyl-3-methyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-8-ol?
The IUPAC name of (3aS,9bS)-9b-butyl-3-methyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-8-ol (CID 3042934) is (3aS,9bS)-9b-butyl-3-methyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-8-ol.
What is the SMILES notation for (3aS,9bS)-9b-butyl-3-methyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-8-ol?
The canonical SMILES for (3aS,9bS)-9b-butyl-3-methyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-8-ol is CCCC[C@@]12CCN(C)[C@H]1CCc1ccc(O)cc12.
What is the InChIKey of (3aS,9bS)-9b-butyl-3-methyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-8-ol?
The InChIKey is MPNUDZSNJPIQNO-IRXDYDNUSA-N. The full InChI is InChI=1S/C17H25NO/c1-3-4-9-17-10-11-18(2)16(17)8-6-13-5-7-14(19)12-15(13)17/h5,7,12,16,19H,3-4,6,8-11H2,1-2H3/t16-,17-/m0/s1.
What are the key properties of (3aS,9bS)-9b-butyl-3-methyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-8-ol?
(3aS,9bS)-9b-butyl-3-methyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-8-ol has a molecular weight of 259.39 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9bS)-9b-butyl-3-methyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-8-ol is sourced from PubChem (CID 3042934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).