14-(2,3-dimethyl-1H-indol-7-yl)-4-methyl-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one

C22H22N4O — CID 50961020

IUPAC14-(2,3-dimethyl-1H-indol-7-yl)-4-methyl-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one
SMILESCc1ccc2nc3c(n2c1)C(c1cccc2c(C)c(C)[nH]c12)CC(=O)NC3
InChIInChI=1S/C22H22N4O/c1-12-7-8-19-25-18-10-23-20(27)9-17(22(18)26(19)11-12)16-6-4-5-15-13(2)14(3)24-21(15)16/h4-8,11,17,24H,9-10H2,1-3H3,(H,23,27)
InChIKeyDRWNFJVONRPJJF-UHFFFAOYSA-N
MW358.45 g/mol
LogP3.89
Rot. Bonds1

About 14-(2,3-dimethyl-1H-indol-7-yl)-4-methyl-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one

14-(2,3-dimethyl-1H-indol-7-yl)-4-methyl-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one (PubChem CID 50961020) has the molecular formula C22H22N4O and a molecular weight of 358.45 g/mol. Its IUPAC name is 14-(2,3-dimethyl-1H-indol-7-yl)-4-methyl-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one.

Molecular Properties

Compound Name14-(2,3-dimethyl-1H-indol-7-yl)-4-methyl-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one
PubChem CID50961020
Molecular FormulaC22H22N4O
Molecular Weight358.45 g/mol
Exact Mass358.18
IUPAC Name14-(2,3-dimethyl-1H-indol-7-yl)-4-methyl-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one
SMILESCc1ccc2nc3c(n2c1)C(c1cccc2c(C)c(C)[nH]c12)CC(=O)NC3
InChIInChI=1S/C22H22N4O/c1-12-7-8-19-25-18-10-23-20(27)9-17(22(18)26(19)11-12)16-6-4-5-15-13(2)14(3)24-21(15)16/h4-8,11,17,24H,9-10H2,1-3H3,(H,23,27)
InChIKeyDRWNFJVONRPJJF-UHFFFAOYSA-N
XLogP3.89
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 14-(2,3-dimethyl-1H-indol-7-yl)-4-methyl-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one with MolForge

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Related Compounds

(14R)-14-(8-methoxyquinolin-2-yl)-4-methyl-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one
CID 95134756
(14S)-14-(3-ethenylphenyl)-4-methyl-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one
CID 95130328
(14R)-4-methyl-14-[4-(trifluoromethyl)phenyl]-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one
CID 95135914
(14R)-4-methyl-14-(2-propan-2-yl-1,3-oxazol-4-yl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one
CID 95147259
14-(4-methoxy-3-methylphenyl)-4-methyl-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one
CID 50970285
(14S)-14-(4-butoxyphenyl)-4-methyl-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one
CID 95120230
14-[1-(3-methylphenyl)pyrazol-4-yl]-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one
CID 50956795
14-(3-methylimidazo[1,5-a]pyridin-1-yl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one
CID 56863575
14-(5-cyclohexyl-1H-pyrazol-4-yl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one
CID 50957537
(14R)-14-(5-chloro-2,3-dimethoxyphenyl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one
CID 95143649
(14S)-14-(4-chloro-1-methylindazol-3-yl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one
CID 95124777
14-(5-chloro-2,4-dimethoxyphenyl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one
CID 50960349

Frequently Asked Questions

What is the IUPAC name of 14-(2,3-dimethyl-1H-indol-7-yl)-4-methyl-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one?
The IUPAC name of 14-(2,3-dimethyl-1H-indol-7-yl)-4-methyl-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one (CID 50961020) is 14-(2,3-dimethyl-1H-indol-7-yl)-4-methyl-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one.
What is the SMILES notation for 14-(2,3-dimethyl-1H-indol-7-yl)-4-methyl-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one?
The canonical SMILES for 14-(2,3-dimethyl-1H-indol-7-yl)-4-methyl-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one is Cc1ccc2nc3c(n2c1)C(c1cccc2c(C)c(C)[nH]c12)CC(=O)NC3.
What is the InChIKey of 14-(2,3-dimethyl-1H-indol-7-yl)-4-methyl-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one?
The InChIKey is DRWNFJVONRPJJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O/c1-12-7-8-19-25-18-10-23-20(27)9-17(22(18)26(19)11-12)16-6-4-5-15-13(2)14(3)24-21(15)16/h4-8,11,17,24H,9-10H2,1-3H3,(H,23,27).
What are the key properties of 14-(2,3-dimethyl-1H-indol-7-yl)-4-methyl-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one?
14-(2,3-dimethyl-1H-indol-7-yl)-4-methyl-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one has a molecular weight of 358.45 g/mol, XLogP of 3.89, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(2,3-dimethyl-1H-indol-7-yl)-4-methyl-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one is sourced from PubChem (CID 50961020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).