(3aS,9aS)-5-methoxy-1-propyl-3a,4,9,9a-tetrahydro-3H-benzo[f]indol-2-one

C16H21NO2 — CID 10467747

IUPAC(3aS,9aS)-5-methoxy-1-propyl-3a,4,9,9a-tetrahydro-3H-benzo[f]indol-2-one
SMILESCCCN1C(=O)C[C@@H]2Cc3c(cccc3OC)C[C@@H]21
InChIInChI=1S/C16H21NO2/c1-3-7-17-14-9-11-5-4-6-15(19-2)13(11)8-12(14)10-16(17)18/h4-6,12,14H,3,7-10H2,1-2H3/t12-,14-/m0/s1
InChIKeyGBRGZNFOENWJMA-JSGCOSHPSA-N
MW259.35 g/mol
LogP2.42
Rot. Bonds3

About (3aS,9aS)-5-methoxy-1-propyl-3a,4,9,9a-tetrahydro-3H-benzo[f]indol-2-one

(3aS,9aS)-5-methoxy-1-propyl-3a,4,9,9a-tetrahydro-3H-benzo[f]indol-2-one (PubChem CID 10467747) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is (3aS,9aS)-5-methoxy-1-propyl-3a,4,9,9a-tetrahydro-3H-benzo[f]indol-2-one.

Molecular Properties

Compound Name(3aS,9aS)-5-methoxy-1-propyl-3a,4,9,9a-tetrahydro-3H-benzo[f]indol-2-one
PubChem CID10467747
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name(3aS,9aS)-5-methoxy-1-propyl-3a,4,9,9a-tetrahydro-3H-benzo[f]indol-2-one
SMILESCCCN1C(=O)C[C@@H]2Cc3c(cccc3OC)C[C@@H]21
InChIInChI=1S/C16H21NO2/c1-3-7-17-14-9-11-5-4-6-15(19-2)13(11)8-12(14)10-16(17)18/h4-6,12,14H,3,7-10H2,1-2H3/t12-,14-/m0/s1
InChIKeyGBRGZNFOENWJMA-JSGCOSHPSA-N
XLogP2.42
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS,9aS)-5-methoxy-1-propyl-3a,4,9,9a-tetrahydro-3H-benzo[f]indol-2-one?
The IUPAC name of (3aS,9aS)-5-methoxy-1-propyl-3a,4,9,9a-tetrahydro-3H-benzo[f]indol-2-one (CID 10467747) is (3aS,9aS)-5-methoxy-1-propyl-3a,4,9,9a-tetrahydro-3H-benzo[f]indol-2-one.
What is the SMILES notation for (3aS,9aS)-5-methoxy-1-propyl-3a,4,9,9a-tetrahydro-3H-benzo[f]indol-2-one?
The canonical SMILES for (3aS,9aS)-5-methoxy-1-propyl-3a,4,9,9a-tetrahydro-3H-benzo[f]indol-2-one is CCCN1C(=O)C[C@@H]2Cc3c(cccc3OC)C[C@@H]21.
What is the InChIKey of (3aS,9aS)-5-methoxy-1-propyl-3a,4,9,9a-tetrahydro-3H-benzo[f]indol-2-one?
The InChIKey is GBRGZNFOENWJMA-JSGCOSHPSA-N. The full InChI is InChI=1S/C16H21NO2/c1-3-7-17-14-9-11-5-4-6-15(19-2)13(11)8-12(14)10-16(17)18/h4-6,12,14H,3,7-10H2,1-2H3/t12-,14-/m0/s1.
What are the key properties of (3aS,9aS)-5-methoxy-1-propyl-3a,4,9,9a-tetrahydro-3H-benzo[f]indol-2-one?
(3aS,9aS)-5-methoxy-1-propyl-3a,4,9,9a-tetrahydro-3H-benzo[f]indol-2-one has a molecular weight of 259.35 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9aS)-5-methoxy-1-propyl-3a,4,9,9a-tetrahydro-3H-benzo[f]indol-2-one is sourced from PubChem (CID 10467747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).