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

C24H25ClFN3O2 — CID 118712996

IUPACN-tert-butyl-2-(3-chloro-4-fluorophenyl)-10-methyl-3-oxo-4,5-dihydro-1H-azepino[3,4-b]indole-1-carboxamide
SMILESCn1c2c(c3ccccc31)CCC(=O)N(c1ccc(F)c(Cl)c1)C2C(=O)NC(C)(C)C
InChIInChI=1S/C24H25ClFN3O2/c1-24(2,3)27-23(31)22-21-16(15-7-5-6-8-19(15)28(21)4)10-12-20(30)29(22)14-9-11-18(26)17(25)13-14/h5-9,11,13,22H,10,12H2,1-4H3,(H,27,31)
InChIKeyMYBDNJDYJRHCRL-UHFFFAOYSA-N
MW441.93 g/mol
LogP4.91
Rot. Bonds2

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

N-tert-butyl-2-(3-chloro-4-fluorophenyl)-10-methyl-3-oxo-4,5-dihydro-1H-azepino[3,4-b]indole-1-carboxamide (PubChem CID 118712996) has the molecular formula C24H25ClFN3O2 and a molecular weight of 441.93 g/mol. Its IUPAC name is N-tert-butyl-2-(3-chloro-4-fluorophenyl)-10-methyl-3-oxo-4,5-dihydro-1H-azepino[3,4-b]indole-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-2-(3-chloro-4-fluorophenyl)-10-methyl-3-oxo-4,5-dihydro-1H-azepino[3,4-b]indole-1-carboxamide
PubChem CID118712996
Molecular FormulaC24H25ClFN3O2
Molecular Weight441.93 g/mol
Exact Mass441.16
IUPAC NameN-tert-butyl-2-(3-chloro-4-fluorophenyl)-10-methyl-3-oxo-4,5-dihydro-1H-azepino[3,4-b]indole-1-carboxamide
SMILESCn1c2c(c3ccccc31)CCC(=O)N(c1ccc(F)c(Cl)c1)C2C(=O)NC(C)(C)C
InChIInChI=1S/C24H25ClFN3O2/c1-24(2,3)27-23(31)22-21-16(15-7-5-6-8-19(15)28(21)4)10-12-20(30)29(22)14-9-11-18(26)17(25)13-14/h5-9,11,13,22H,10,12H2,1-4H3,(H,27,31)
InChIKeyMYBDNJDYJRHCRL-UHFFFAOYSA-N
XLogP4.91
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.93
LogP ≤ 54.91
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
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-(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
[4-(3-chlorophenyl)piperazin-1-yl]-(5-fluoro-1H-indol-2-yl)methanone
CID 4970031
6-(4-Chloro-phenyl)-3,4-dihydro-2H-[1,4]diazepino[6,7,1-hi]indol-1-one
CID 9839168
2-[2-(4-Chloro-phenyl)-1-methyl-1H-indol-3-yl]-N,N-dipropyl-acetamide
CID 10091344
3-(3-Chloro-phenylamino)-4-[1-(3-dimethylamino-propyl)-1H-indol-3-yl]-pyrrole-2,5-dione
CID 44394557
5-chloro-3'-methylspiro[1H-indole-3,1'-3,4,5,10-tetrahydro-2H-azepino[3,4-b]indole]-2-one
CID 46867385
5-chlorospiro[1H-indole-3,1'-3,4,5,10-tetrahydro-2H-azepino[3,4-b]indole]-2-one
CID 46867387

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-(3-chloro-4-fluorophenyl)-10-methyl-3-oxo-4,5-dihydro-1H-azepino[3,4-b]indole-1-carboxamide?
The IUPAC name of N-tert-butyl-2-(3-chloro-4-fluorophenyl)-10-methyl-3-oxo-4,5-dihydro-1H-azepino[3,4-b]indole-1-carboxamide (CID 118712996) is N-tert-butyl-2-(3-chloro-4-fluorophenyl)-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-(3-chloro-4-fluorophenyl)-10-methyl-3-oxo-4,5-dihydro-1H-azepino[3,4-b]indole-1-carboxamide?
The canonical SMILES for N-tert-butyl-2-(3-chloro-4-fluorophenyl)-10-methyl-3-oxo-4,5-dihydro-1H-azepino[3,4-b]indole-1-carboxamide is Cn1c2c(c3ccccc31)CCC(=O)N(c1ccc(F)c(Cl)c1)C2C(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-2-(3-chloro-4-fluorophenyl)-10-methyl-3-oxo-4,5-dihydro-1H-azepino[3,4-b]indole-1-carboxamide?
The InChIKey is MYBDNJDYJRHCRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN3O2/c1-24(2,3)27-23(31)22-21-16(15-7-5-6-8-19(15)28(21)4)10-12-20(30)29(22)14-9-11-18(26)17(25)13-14/h5-9,11,13,22H,10,12H2,1-4H3,(H,27,31).
What are the key properties of N-tert-butyl-2-(3-chloro-4-fluorophenyl)-10-methyl-3-oxo-4,5-dihydro-1H-azepino[3,4-b]indole-1-carboxamide?
N-tert-butyl-2-(3-chloro-4-fluorophenyl)-10-methyl-3-oxo-4,5-dihydro-1H-azepino[3,4-b]indole-1-carboxamide has a molecular weight of 441.93 g/mol, XLogP of 4.91, 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-(3-chloro-4-fluorophenyl)-10-methyl-3-oxo-4,5-dihydro-1H-azepino[3,4-b]indole-1-carboxamide is sourced from PubChem (CID 118712996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).