(3aR,9bS)-9-methoxy-3-prop-2-enyl-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-one

C16H19NO2 — CID 10083804

IUPAC(3aR,9bS)-9-methoxy-3-prop-2-enyl-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-one
SMILESC=CCN1C(=O)C[C@H]2c3c(cccc3OC)CC[C@H]21
InChIInChI=1S/C16H19NO2/c1-3-9-17-13-8-7-11-5-4-6-14(19-2)16(11)12(13)10-15(17)18/h3-6,12-13H,1,7-10H2,2H3/t12-,13-/m1/s1
InChIKeyPOYGAMKLQPRSED-CHWSQXEVSA-N
MW257.33 g/mol
LogP2.51
Rot. Bonds3

About (3aR,9bS)-9-methoxy-3-prop-2-enyl-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-one

(3aR,9bS)-9-methoxy-3-prop-2-enyl-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-one (PubChem CID 10083804) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is (3aR,9bS)-9-methoxy-3-prop-2-enyl-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-one.

Molecular Properties

Compound Name(3aR,9bS)-9-methoxy-3-prop-2-enyl-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-one
PubChem CID10083804
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name(3aR,9bS)-9-methoxy-3-prop-2-enyl-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-one
SMILESC=CCN1C(=O)C[C@H]2c3c(cccc3OC)CC[C@H]21
InChIInChI=1S/C16H19NO2/c1-3-9-17-13-8-7-11-5-4-6-14(19-2)16(11)12(13)10-15(17)18/h3-6,12-13H,1,7-10H2,2H3/t12-,13-/m1/s1
InChIKeyPOYGAMKLQPRSED-CHWSQXEVSA-N
XLogP2.51
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,9bS)-9-methoxy-3-prop-2-enyl-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-one?
The IUPAC name of (3aR,9bS)-9-methoxy-3-prop-2-enyl-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-one (CID 10083804) is (3aR,9bS)-9-methoxy-3-prop-2-enyl-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-one.
What is the SMILES notation for (3aR,9bS)-9-methoxy-3-prop-2-enyl-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-one?
The canonical SMILES for (3aR,9bS)-9-methoxy-3-prop-2-enyl-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-one is C=CCN1C(=O)C[C@H]2c3c(cccc3OC)CC[C@H]21.
What is the InChIKey of (3aR,9bS)-9-methoxy-3-prop-2-enyl-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-one?
The InChIKey is POYGAMKLQPRSED-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H19NO2/c1-3-9-17-13-8-7-11-5-4-6-14(19-2)16(11)12(13)10-15(17)18/h3-6,12-13H,1,7-10H2,2H3/t12-,13-/m1/s1.
What are the key properties of (3aR,9bS)-9-methoxy-3-prop-2-enyl-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-one?
(3aR,9bS)-9-methoxy-3-prop-2-enyl-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-one has a molecular weight of 257.33 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bS)-9-methoxy-3-prop-2-enyl-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-one is sourced from PubChem (CID 10083804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).