(4aR,11cR)-4a-ethyl-2,3,4,5,7,11c-hexahydro-1H-pyrido[3,2-c]carbazol-6-one

C17H20N2O — CID 134841926

IUPAC(4aR,11cR)-4a-ethyl-2,3,4,5,7,11c-hexahydro-1H-pyrido[3,2-c]carbazol-6-one
SMILESCC[C@]12CCCN[C@H]1c1c([nH]c3ccccc13)C(=O)C2
InChIInChI=1S/C17H20N2O/c1-2-17-8-5-9-18-16(17)14-11-6-3-4-7-12(11)19-15(14)13(20)10-17/h3-4,6-7,16,18-19H,2,5,8-10H2,1H3/t16-,17+/m0/s1
InChIKeyLQJXMYLEGHOWAB-DLBZAZTESA-N
MW268.36 g/mol
LogP3.58
Rot. Bonds1

About (4aR,11cR)-4a-ethyl-2,3,4,5,7,11c-hexahydro-1H-pyrido[3,2-c]carbazol-6-one

(4aR,11cR)-4a-ethyl-2,3,4,5,7,11c-hexahydro-1H-pyrido[3,2-c]carbazol-6-one (PubChem CID 134841926) has the molecular formula C17H20N2O and a molecular weight of 268.36 g/mol. Its IUPAC name is (4aR,11cR)-4a-ethyl-2,3,4,5,7,11c-hexahydro-1H-pyrido[3,2-c]carbazol-6-one.

Molecular Properties

Compound Name(4aR,11cR)-4a-ethyl-2,3,4,5,7,11c-hexahydro-1H-pyrido[3,2-c]carbazol-6-one
PubChem CID134841926
Molecular FormulaC17H20N2O
Molecular Weight268.36 g/mol
Exact Mass268.16
IUPAC Name(4aR,11cR)-4a-ethyl-2,3,4,5,7,11c-hexahydro-1H-pyrido[3,2-c]carbazol-6-one
SMILESCC[C@]12CCCN[C@H]1c1c([nH]c3ccccc13)C(=O)C2
InChIInChI=1S/C17H20N2O/c1-2-17-8-5-9-18-16(17)14-11-6-3-4-7-12(11)19-15(14)13(20)10-17/h3-4,6-7,16,18-19H,2,5,8-10H2,1H3/t16-,17+/m0/s1
InChIKeyLQJXMYLEGHOWAB-DLBZAZTESA-N
XLogP3.58
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

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CID 132578302
1-[(4aS,11cS)-4a-ethyl-3,4,5,6,7,11c-hexahydro-2H-pyrido[3,2-c]carbazol-1-yl]-2-iodoethanone
CID 11464342
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(11R,15S)-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,17,19,21-octaene-12,14-dione
CID 100972317
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Frequently Asked Questions

What is the IUPAC name of (4aR,11cR)-4a-ethyl-2,3,4,5,7,11c-hexahydro-1H-pyrido[3,2-c]carbazol-6-one?
The IUPAC name of (4aR,11cR)-4a-ethyl-2,3,4,5,7,11c-hexahydro-1H-pyrido[3,2-c]carbazol-6-one (CID 134841926) is (4aR,11cR)-4a-ethyl-2,3,4,5,7,11c-hexahydro-1H-pyrido[3,2-c]carbazol-6-one.
What is the SMILES notation for (4aR,11cR)-4a-ethyl-2,3,4,5,7,11c-hexahydro-1H-pyrido[3,2-c]carbazol-6-one?
The canonical SMILES for (4aR,11cR)-4a-ethyl-2,3,4,5,7,11c-hexahydro-1H-pyrido[3,2-c]carbazol-6-one is CC[C@]12CCCN[C@H]1c1c([nH]c3ccccc13)C(=O)C2.
What is the InChIKey of (4aR,11cR)-4a-ethyl-2,3,4,5,7,11c-hexahydro-1H-pyrido[3,2-c]carbazol-6-one?
The InChIKey is LQJXMYLEGHOWAB-DLBZAZTESA-N. The full InChI is InChI=1S/C17H20N2O/c1-2-17-8-5-9-18-16(17)14-11-6-3-4-7-12(11)19-15(14)13(20)10-17/h3-4,6-7,16,18-19H,2,5,8-10H2,1H3/t16-,17+/m0/s1.
What are the key properties of (4aR,11cR)-4a-ethyl-2,3,4,5,7,11c-hexahydro-1H-pyrido[3,2-c]carbazol-6-one?
(4aR,11cR)-4a-ethyl-2,3,4,5,7,11c-hexahydro-1H-pyrido[3,2-c]carbazol-6-one has a molecular weight of 268.36 g/mol, XLogP of 3.58, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,11cR)-4a-ethyl-2,3,4,5,7,11c-hexahydro-1H-pyrido[3,2-c]carbazol-6-one is sourced from PubChem (CID 134841926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).