(1,2,3,4,5,6-14C6)cyclohexatrienyl(2,3-dihydro-1H-indol-7-yl)methanone

C15H13NO — CID 90673791

IUPAC(1,2,3,4,5,6-14C6)cyclohexatrienyl(2,3-dihydro-1H-indol-7-yl)methanone
SMILESO=C(c1cccc2c1NCC2)[14c]1[14cH][14cH][14cH][14cH][14cH]1
InChIInChI=1S/C15H13NO/c17-15(12-5-2-1-3-6-12)13-8-4-7-11-9-10-16-14(11)13/h1-8,16H,9-10H2/i1+2,2+2,3+2,5+2,6+2,12+2
InChIKeyZZOVZJBWXVZVLN-KUHMKJAJSA-N
MW235.23 g/mol
LogP2.89
Rot. Bonds2

About (1,2,3,4,5,6-14C6)cyclohexatrienyl(2,3-dihydro-1H-indol-7-yl)methanone

(1,2,3,4,5,6-14C6)cyclohexatrienyl(2,3-dihydro-1H-indol-7-yl)methanone (PubChem CID 90673791) has the molecular formula C15H13NO and a molecular weight of 235.23 g/mol. Its IUPAC name is (1,2,3,4,5,6-14C6)cyclohexatrienyl(2,3-dihydro-1H-indol-7-yl)methanone.

Molecular Properties

Compound Name(1,2,3,4,5,6-14C6)cyclohexatrienyl(2,3-dihydro-1H-indol-7-yl)methanone
PubChem CID90673791
Molecular FormulaC15H13NO
Molecular Weight235.23 g/mol
Exact Mass235.12
IUPAC Name(1,2,3,4,5,6-14C6)cyclohexatrienyl(2,3-dihydro-1H-indol-7-yl)methanone
SMILESO=C(c1cccc2c1NCC2)[14c]1[14cH][14cH][14cH][14cH][14cH]1
InChIInChI=1S/C15H13NO/c17-15(12-5-2-1-3-6-12)13-8-4-7-11-9-10-16-14(11)13/h1-8,16H,9-10H2/i1+2,2+2,3+2,5+2,6+2,12+2
InChIKeyZZOVZJBWXVZVLN-KUHMKJAJSA-N
XLogP2.89
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.23
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

Analyze (1,2,3,4,5,6-14C6)cyclohexatrienyl(2,3-dihydro-1H-indol-7-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1,2,3,4,5,6-14C6)cyclohexatrienyl(2,3-dihydro-1H-indol-7-yl)methanone?
The IUPAC name of (1,2,3,4,5,6-14C6)cyclohexatrienyl(2,3-dihydro-1H-indol-7-yl)methanone (CID 90673791) is (1,2,3,4,5,6-14C6)cyclohexatrienyl(2,3-dihydro-1H-indol-7-yl)methanone.
What is the SMILES notation for (1,2,3,4,5,6-14C6)cyclohexatrienyl(2,3-dihydro-1H-indol-7-yl)methanone?
The canonical SMILES for (1,2,3,4,5,6-14C6)cyclohexatrienyl(2,3-dihydro-1H-indol-7-yl)methanone is O=C(c1cccc2c1NCC2)[14c]1[14cH][14cH][14cH][14cH][14cH]1.
What is the InChIKey of (1,2,3,4,5,6-14C6)cyclohexatrienyl(2,3-dihydro-1H-indol-7-yl)methanone?
The InChIKey is ZZOVZJBWXVZVLN-KUHMKJAJSA-N. The full InChI is InChI=1S/C15H13NO/c17-15(12-5-2-1-3-6-12)13-8-4-7-11-9-10-16-14(11)13/h1-8,16H,9-10H2/i1+2,2+2,3+2,5+2,6+2,12+2.
What are the key properties of (1,2,3,4,5,6-14C6)cyclohexatrienyl(2,3-dihydro-1H-indol-7-yl)methanone?
(1,2,3,4,5,6-14C6)cyclohexatrienyl(2,3-dihydro-1H-indol-7-yl)methanone has a molecular weight of 235.23 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2,3,4,5,6-14C6)cyclohexatrienyl(2,3-dihydro-1H-indol-7-yl)methanone is sourced from PubChem (CID 90673791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).