N-tert-butyl-2-(4-chlorophenyl)-10-methyl-3-oxo-4,5-dihydro-1H-azepino[3,4-b]indole-1-carboxamide

C24H26ClN3O2 — CID 118712995

IUPACN-tert-butyl-2-(4-chlorophenyl)-10-methyl-3-oxo-4,5-dihydro-1H-azepino[3,4-b]indole-1-carboxamide
SMILESCn1c2c(c3ccccc31)CCC(=O)N(c1ccc(Cl)cc1)C2C(=O)NC(C)(C)C
InChIInChI=1S/C24H26ClN3O2/c1-24(2,3)26-23(30)22-21-18(17-7-5-6-8-19(17)27(21)4)13-14-20(29)28(22)16-11-9-15(25)10-12-16/h5-12,22H,13-14H2,1-4H3,(H,26,30)
InChIKeyZKJYIZYINGBMHB-UHFFFAOYSA-N
MW423.94 g/mol
LogP4.77
Rot. Bonds2

About N-tert-butyl-2-(4-chlorophenyl)-10-methyl-3-oxo-4,5-dihydro-1H-azepino[3,4-b]indole-1-carboxamide

N-tert-butyl-2-(4-chlorophenyl)-10-methyl-3-oxo-4,5-dihydro-1H-azepino[3,4-b]indole-1-carboxamide (PubChem CID 118712995) has the molecular formula C24H26ClN3O2 and a molecular weight of 423.94 g/mol. Its IUPAC name is N-tert-butyl-2-(4-chlorophenyl)-10-methyl-3-oxo-4,5-dihydro-1H-azepino[3,4-b]indole-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-2-(4-chlorophenyl)-10-methyl-3-oxo-4,5-dihydro-1H-azepino[3,4-b]indole-1-carboxamide
PubChem CID118712995
Molecular FormulaC24H26ClN3O2
Molecular Weight423.94 g/mol
Exact Mass423.17
IUPAC NameN-tert-butyl-2-(4-chlorophenyl)-10-methyl-3-oxo-4,5-dihydro-1H-azepino[3,4-b]indole-1-carboxamide
SMILESCn1c2c(c3ccccc31)CCC(=O)N(c1ccc(Cl)cc1)C2C(=O)NC(C)(C)C
InChIInChI=1S/C24H26ClN3O2/c1-24(2,3)26-23(30)22-21-18(17-7-5-6-8-19(17)27(21)4)13-14-20(29)28(22)16-11-9-15(25)10-12-16/h5-12,22H,13-14H2,1-4H3,(H,26,30)
InChIKeyZKJYIZYINGBMHB-UHFFFAOYSA-N
XLogP4.77
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.94
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-((4-Chlorophenyl)amino)-2-oxoethyl)-N-(1-isopropylpiperidin-4-YL)-1H-indole-2-carboxamide
CID 6540268
9-Chloro-7,12-dihydroindolo[3,2-d][1]benzazepin-6(5H)-one
CID 383785
1-[2-(4-chlorophenyl)ethyl]-N-[1-(propan-2-yl)piperidin-4-yl]-1H-indole-2-carboxamide
CID 20801009
1-[(3-chlorophenyl)methyl]-N-[1-(propan-2-yl)piperidin-4-yl]-1H-indole-2-carboxamide
CID 20801045
1-{[(3-chlorophenyl)carbamoyl]methyl}-N-[1-(propan-2-yl)piperidin-4-yl]-1H-indole-2-carboxamide
CID 23647200
1-Benzyl-4-{3-[5-chloro-2-(4-chloro-phenyl)-1-methyl-1H-indol-3-yl]-propionyl}-piperazin-2-one
CID 18669080
1-{[(4-chlorophenyl)carbamoyl]methyl}-3-cyano-7-methyl-N-[1-(propan-2-yl)piperidin-4-yl]-1H-indole-2-carboxamide
CID 11294802
1-(3-chlorophenyl)-N-[1-(propan-2-yl)piperidin-4-yl]-1H-indole-2-carboxamide
CID 20801048
1-[(4-chlorophenyl)methyl]-N-[1-(propan-2-yl)piperidin-4-yl]-1H-indole-2-carboxamide
CID 20801076
1-(4-chlorophenyl)-N-[1-(propan-2-yl)piperidin-4-yl]-1H-indole-2-carboxamide
CID 20801082
2-(4-{3-[5-Chloro-2-(4-chloro-phenyl)-1-methyl-1H-indol-3-yl]-propionyl}-piperazin-1-yl)-N-methyl-N-phenyl-acetamide
CID 44334114
5-chloro-N-(4-chlorophenyl)-1-methyl-1H-indole-2-carboxamide
CID 4584398

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-(4-chlorophenyl)-10-methyl-3-oxo-4,5-dihydro-1H-azepino[3,4-b]indole-1-carboxamide?
The IUPAC name of N-tert-butyl-2-(4-chlorophenyl)-10-methyl-3-oxo-4,5-dihydro-1H-azepino[3,4-b]indole-1-carboxamide (CID 118712995) is N-tert-butyl-2-(4-chlorophenyl)-10-methyl-3-oxo-4,5-dihydro-1H-azepino[3,4-b]indole-1-carboxamide.
What is the SMILES notation for N-tert-butyl-2-(4-chlorophenyl)-10-methyl-3-oxo-4,5-dihydro-1H-azepino[3,4-b]indole-1-carboxamide?
The canonical SMILES for N-tert-butyl-2-(4-chlorophenyl)-10-methyl-3-oxo-4,5-dihydro-1H-azepino[3,4-b]indole-1-carboxamide is Cn1c2c(c3ccccc31)CCC(=O)N(c1ccc(Cl)cc1)C2C(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-2-(4-chlorophenyl)-10-methyl-3-oxo-4,5-dihydro-1H-azepino[3,4-b]indole-1-carboxamide?
The InChIKey is ZKJYIZYINGBMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O2/c1-24(2,3)26-23(30)22-21-18(17-7-5-6-8-19(17)27(21)4)13-14-20(29)28(22)16-11-9-15(25)10-12-16/h5-12,22H,13-14H2,1-4H3,(H,26,30).
What are the key properties of N-tert-butyl-2-(4-chlorophenyl)-10-methyl-3-oxo-4,5-dihydro-1H-azepino[3,4-b]indole-1-carboxamide?
N-tert-butyl-2-(4-chlorophenyl)-10-methyl-3-oxo-4,5-dihydro-1H-azepino[3,4-b]indole-1-carboxamide has a molecular weight of 423.94 g/mol, XLogP of 4.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-(4-chlorophenyl)-10-methyl-3-oxo-4,5-dihydro-1H-azepino[3,4-b]indole-1-carboxamide is sourced from PubChem (CID 118712995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).