(1R,3aR,9bS)-1-methyl-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-6,7-diol

C16H23NO2 — CID 100948188

IUPAC(1R,3aR,9bS)-1-methyl-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-6,7-diol
SMILESCCCN1C[C@H](C)[C@H]2c3ccc(O)c(O)c3CC[C@H]21
InChIInChI=1S/C16H23NO2/c1-3-8-17-9-10(2)15-11-5-7-14(18)16(19)12(11)4-6-13(15)17/h5,7,10,13,15,18-19H,3-4,6,8-9H2,1-2H3/t10-,13+,15-/m0/s1
InChIKeyCVDFMRARJHXLKN-ZBINZKHDSA-N
MW261.36 g/mol
LogP2.86
Rot. Bonds2

About (1R,3aR,9bS)-1-methyl-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-6,7-diol

(1R,3aR,9bS)-1-methyl-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-6,7-diol (PubChem CID 100948188) has the molecular formula C16H23NO2 and a molecular weight of 261.36 g/mol. Its IUPAC name is (1R,3aR,9bS)-1-methyl-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-6,7-diol.

Molecular Properties

Compound Name(1R,3aR,9bS)-1-methyl-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-6,7-diol
PubChem CID100948188
Molecular FormulaC16H23NO2
Molecular Weight261.36 g/mol
Exact Mass261.17
IUPAC Name(1R,3aR,9bS)-1-methyl-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-6,7-diol
SMILESCCCN1C[C@H](C)[C@H]2c3ccc(O)c(O)c3CC[C@H]21
InChIInChI=1S/C16H23NO2/c1-3-8-17-9-10(2)15-11-5-7-14(18)16(19)12(11)4-6-13(15)17/h5,7,10,13,15,18-19H,3-4,6,8-9H2,1-2H3/t10-,13+,15-/m0/s1
InChIKeyCVDFMRARJHXLKN-ZBINZKHDSA-N
XLogP2.86
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(2R,4aR,10bR)-2-(methylsulfanylmethyl)-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7,8-diol
CID 14488746
(1-methyl-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl) N,N-dimethylcarbamate;hydrochloride
CID 67804379
N-[(1R,9bS)-1-methyl-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-9-yl]formamide
CID 57126208
2-[(2S,4aR,10bR)-7-hydroxy-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-2-yl]acetonitrile
CID 14488758
(4aR,10bR)-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzothiazin-7-ol
CID 14195132
3-(2-hydroxyethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-6,7-diol
CID 77155516
(3aS,9bS)-3-ethyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-6,7-diol
CID 66630060
(10bS)-4-methyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7,8-diol
CID 123982998
(3aR,9aS)-1-propyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indol-5-ol
CID 10036887
(3aS,9aR)-1-propyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indol-5-ol
CID 10105311
(4aS,10bR)-4-methyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7,8-diol;hydrobromide
CID 66634113
(3aS,9aS)-1-propyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indol-5-ol
CID 11776081

Frequently Asked Questions

What is the IUPAC name of (1R,3aR,9bS)-1-methyl-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-6,7-diol?
The IUPAC name of (1R,3aR,9bS)-1-methyl-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-6,7-diol (CID 100948188) is (1R,3aR,9bS)-1-methyl-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-6,7-diol.
What is the SMILES notation for (1R,3aR,9bS)-1-methyl-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-6,7-diol?
The canonical SMILES for (1R,3aR,9bS)-1-methyl-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-6,7-diol is CCCN1C[C@H](C)[C@H]2c3ccc(O)c(O)c3CC[C@H]21.
What is the InChIKey of (1R,3aR,9bS)-1-methyl-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-6,7-diol?
The InChIKey is CVDFMRARJHXLKN-ZBINZKHDSA-N. The full InChI is InChI=1S/C16H23NO2/c1-3-8-17-9-10(2)15-11-5-7-14(18)16(19)12(11)4-6-13(15)17/h5,7,10,13,15,18-19H,3-4,6,8-9H2,1-2H3/t10-,13+,15-/m0/s1.
What are the key properties of (1R,3aR,9bS)-1-methyl-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-6,7-diol?
(1R,3aR,9bS)-1-methyl-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-6,7-diol has a molecular weight of 261.36 g/mol, XLogP of 2.86, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,9bS)-1-methyl-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-6,7-diol is sourced from PubChem (CID 100948188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).