(1-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl)-phenylmethanone

C20H20N2O — CID 118728709

IUPAC(1-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl)-phenylmethanone
SMILESCCC1NC(C(=O)c2ccccc2)Cc2c1[nH]c1ccccc21
InChIInChI=1S/C20H20N2O/c1-2-16-19-15(14-10-6-7-11-17(14)22-19)12-18(21-16)20(23)13-8-4-3-5-9-13/h3-11,16,18,21-22H,2,12H2,1H3
InChIKeyWQYTYKPWZOTMSQ-UHFFFAOYSA-N
MW304.39 g/mol
LogP4.02
Rot. Bonds3

About (1-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl)-phenylmethanone

(1-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl)-phenylmethanone (PubChem CID 118728709) has the molecular formula C20H20N2O and a molecular weight of 304.39 g/mol. Its IUPAC name is (1-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl)-phenylmethanone.

Molecular Properties

Compound Name(1-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl)-phenylmethanone
PubChem CID118728709
Molecular FormulaC20H20N2O
Molecular Weight304.39 g/mol
Exact Mass304.16
IUPAC Name(1-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl)-phenylmethanone
SMILESCCC1NC(C(=O)c2ccccc2)Cc2c1[nH]c1ccccc21
InChIInChI=1S/C20H20N2O/c1-2-16-19-15(14-10-6-7-11-17(14)22-19)12-18(21-16)20(23)13-8-4-3-5-9-13/h3-11,16,18,21-22H,2,12H2,1H3
InChIKeyWQYTYKPWZOTMSQ-UHFFFAOYSA-N
XLogP4.02
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 54.02
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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Frequently Asked Questions

What is the IUPAC name of (1-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl)-phenylmethanone?
The IUPAC name of (1-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl)-phenylmethanone (CID 118728709) is (1-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl)-phenylmethanone.
What is the SMILES notation for (1-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl)-phenylmethanone?
The canonical SMILES for (1-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl)-phenylmethanone is CCC1NC(C(=O)c2ccccc2)Cc2c1[nH]c1ccccc21.
What is the InChIKey of (1-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl)-phenylmethanone?
The InChIKey is WQYTYKPWZOTMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O/c1-2-16-19-15(14-10-6-7-11-17(14)22-19)12-18(21-16)20(23)13-8-4-3-5-9-13/h3-11,16,18,21-22H,2,12H2,1H3.
What are the key properties of (1-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl)-phenylmethanone?
(1-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl)-phenylmethanone has a molecular weight of 304.39 g/mol, XLogP of 4.02, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl)-phenylmethanone is sourced from PubChem (CID 118728709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).