9-tert-butyl-2-(2-phenylethynyl)-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one

C28H24N2O — CID 24778330

IUPAC9-tert-butyl-2-(2-phenylethynyl)-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one
SMILESCC(C)(C)c1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccc(C#Cc2ccccc2)cc1-3
InChIInChI=1S/C28H24N2O/c1-28(2,3)20-12-14-24-21(16-20)22-17-26(31)29-25-13-11-19(15-23(25)27(22)30-24)10-9-18-7-5-4-6-8-18/h4-8,11-16,30H,17H2,1-3H3,(H,29,31)
InChIKeyNKKLVLUKQGATIB-UHFFFAOYSA-N
MW404.51 g/mol
LogP6.03
Rot. Bonds

About 9-tert-butyl-2-(2-phenylethynyl)-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one

9-tert-butyl-2-(2-phenylethynyl)-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one (PubChem CID 24778330) has the molecular formula C28H24N2O and a molecular weight of 404.51 g/mol. Its IUPAC name is 9-tert-butyl-2-(2-phenylethynyl)-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one.

Molecular Properties

Compound Name9-tert-butyl-2-(2-phenylethynyl)-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one
PubChem CID24778330
Molecular FormulaC28H24N2O
Molecular Weight404.51 g/mol
Exact Mass404.19
IUPAC Name9-tert-butyl-2-(2-phenylethynyl)-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one
SMILESCC(C)(C)c1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccc(C#Cc2ccccc2)cc1-3
InChIInChI=1S/C28H24N2O/c1-28(2,3)20-12-14-24-21(16-20)22-17-26(31)29-25-13-11-19(15-23(25)27(22)30-24)10-9-18-7-5-4-6-8-18/h4-8,11-16,30H,17H2,1-3H3,(H,29,31)
InChIKeyNKKLVLUKQGATIB-UHFFFAOYSA-N
XLogP6.03
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,9-bis(trifluoromethyl)-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one
CID 90448537
(E)-N-benzyl-3-(9-tert-butyl-6-oxo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-2-yl)prop-2-enamide
CID 71699298
(Z)-3-[6-oxo-9-(trifluoromethyl)-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-2-yl]prop-2-enenitrile
CID 90448499
2-[(E)-3-methylperoxyprop-1-enyl]-9-(trifluoromethyl)-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one
CID 59085515
14-methoxy-4,8,18-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,12(17),13,15-heptaen-9-one
CID 24828984
(E)-3-[6-oxo-9-(trifluoromethyl)-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-3-yl]prop-2-enenitrile
CID 11326076
hexyl 6-oxo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepine-9-carboxylate
CID 44818788
ethane;(5E)-4-methylidene-5-(2-methylprop-2-enylidene)-9-(trifluoromethyl)-1,6-dihydroazepino[4,5-b]indol-2-one
CID 144710704
phenyl-[2-phenyl-5-(2-phenylethynyl)-1H-indol-3-yl]methanone
CID 11361489
3-[(Z)-(6-tert-butyl-2,3,4,9-tetrahydrocarbazol-1-ylidene)hydrazinylidene]-1-methylindol-2-one
CID 137035026
14-iodo-6,8,18-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,12(17),13,15-heptaen-9-one
CID 90681815
13-bromo-5-methyl-4-phenyl-3-thia-7,17-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2(6),4,11(16),12,14-hexaen-8-one
CID 11683256

Frequently Asked Questions

What is the IUPAC name of 9-tert-butyl-2-(2-phenylethynyl)-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one?
The IUPAC name of 9-tert-butyl-2-(2-phenylethynyl)-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one (CID 24778330) is 9-tert-butyl-2-(2-phenylethynyl)-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one.
What is the SMILES notation for 9-tert-butyl-2-(2-phenylethynyl)-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one?
The canonical SMILES for 9-tert-butyl-2-(2-phenylethynyl)-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one is CC(C)(C)c1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccc(C#Cc2ccccc2)cc1-3.
What is the InChIKey of 9-tert-butyl-2-(2-phenylethynyl)-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one?
The InChIKey is NKKLVLUKQGATIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O/c1-28(2,3)20-12-14-24-21(16-20)22-17-26(31)29-25-13-11-19(15-23(25)27(22)30-24)10-9-18-7-5-4-6-8-18/h4-8,11-16,30H,17H2,1-3H3,(H,29,31).
What are the key properties of 9-tert-butyl-2-(2-phenylethynyl)-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one?
9-tert-butyl-2-(2-phenylethynyl)-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one has a molecular weight of 404.51 g/mol, XLogP of 6.03, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-tert-butyl-2-(2-phenylethynyl)-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one is sourced from PubChem (CID 24778330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).