1-ethyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indole;oxalic acid

C16H21NO4 — CID 162327330

IUPAC1-ethyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indole;oxalic acid
SMILESCCN1CCC2Cc3ccccc3CC21.O=C(O)C(=O)O
InChIInChI=1S/C14H19N.C2H2O4/c1-2-15-8-7-13-9-11-5-3-4-6-12(11)10-14(13)15;3-1(4)2(5)6/h3-6,13-14H,2,7-10H2,1H3;(H,3,4)(H,5,6)
InChIKeyQNWMCWNAUNBDNR-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.65
Rot. Bonds1

About 1-ethyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indole;oxalic acid

1-ethyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indole;oxalic acid (PubChem CID 162327330) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 1-ethyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indole;oxalic acid.

Molecular Properties

Compound Name1-ethyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indole;oxalic acid
PubChem CID162327330
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name1-ethyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indole;oxalic acid
SMILESCCN1CCC2Cc3ccccc3CC21.O=C(O)C(=O)O
InChIInChI=1S/C14H19N.C2H2O4/c1-2-15-8-7-13-9-11-5-3-4-6-12(11)10-14(13)15;3-1(4)2(5)6/h3-6,13-14H,2,7-10H2,1H3;(H,3,4)(H,5,6)
InChIKeyQNWMCWNAUNBDNR-UHFFFAOYSA-N
XLogP1.65
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3aR,9aR)-1-benzyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indole
CID 54235385
(3R)-2-ethyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 7446755
methyl 1-propyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indole-5-carboxylate
CID 70093731
N-benzyl-1-(1-ethylpyrrolidin-2-yl)methanamine;oxalic acid
CID 17053062
(3aS,9aR)-1-propyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indol-5-ol
CID 10105311
(3aR,9aS)-1-propyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indol-5-ol
CID 10036887
(3aS,9aS)-1-propyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indol-5-ol
CID 11776081
(3S)-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896090
(4aR,8aR)-5-ethyl-1,4,4a,6,7,8,8a,9-octahydropyrazolo[5,4-g]quinoline
CID 70313944
1-ethyl-2,3,3a,4,5,6,7,7a-octahydroindole
CID 524515
2-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]benzoic acid;dihydrochloride
CID 17215973
(3aS,9aS)-1-benzyl-5-methoxy-2,3,3a,4,9,9a-hexahydrobenzo[f]indole
CID 10062998

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indole;oxalic acid?
The IUPAC name of 1-ethyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indole;oxalic acid (CID 162327330) is 1-ethyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indole;oxalic acid.
What is the SMILES notation for 1-ethyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indole;oxalic acid?
The canonical SMILES for 1-ethyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indole;oxalic acid is CCN1CCC2Cc3ccccc3CC21.O=C(O)C(=O)O.
What is the InChIKey of 1-ethyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indole;oxalic acid?
The InChIKey is QNWMCWNAUNBDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N.C2H2O4/c1-2-15-8-7-13-9-11-5-3-4-6-12(11)10-14(13)15;3-1(4)2(5)6/h3-6,13-14H,2,7-10H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-ethyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indole;oxalic acid?
1-ethyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indole;oxalic acid has a molecular weight of 291.35 g/mol, XLogP of 1.65, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indole;oxalic acid is sourced from PubChem (CID 162327330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).