N-[2-(dimethylamino)ethyl]-3-(4-fluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxamide

C24H25FN4O2 — CID 66640339

IUPACN-[2-(dimethylamino)ethyl]-3-(4-fluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxamide
SMILESCN(C)CCNC(=O)C1=CN(C(=O)c2ccc(F)cc2)CCc2c1[nH]c1ccccc21
InChIInChI=1S/C24H25FN4O2/c1-28(2)14-12-26-23(30)20-15-29(24(31)16-7-9-17(25)10-8-16)13-11-19-18-5-3-4-6-21(18)27-22(19)20/h3-10,15,27H,11-14H2,1-2H3,(H,26,30)
InChIKeyALFVWUBKLYWSPM-UHFFFAOYSA-N
MW420.49 g/mol
LogP3.02
Rot. Bonds5

About N-[2-(dimethylamino)ethyl]-3-(4-fluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxamide

N-[2-(dimethylamino)ethyl]-3-(4-fluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxamide (PubChem CID 66640339) has the molecular formula C24H25FN4O2 and a molecular weight of 420.49 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-3-(4-fluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-3-(4-fluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxamide
PubChem CID66640339
Molecular FormulaC24H25FN4O2
Molecular Weight420.49 g/mol
Exact Mass420.20
IUPAC NameN-[2-(dimethylamino)ethyl]-3-(4-fluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxamide
SMILESCN(C)CCNC(=O)C1=CN(C(=O)c2ccc(F)cc2)CCc2c1[nH]c1ccccc21
InChIInChI=1S/C24H25FN4O2/c1-28(2)14-12-26-23(30)20-15-29(24(31)16-7-9-17(25)10-8-16)13-11-19-18-5-3-4-6-21(18)27-22(19)20/h3-10,15,27H,11-14H2,1-2H3,(H,26,30)
InChIKeyALFVWUBKLYWSPM-UHFFFAOYSA-N
XLogP3.02
TPSA68.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-3-(4-fluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-3-(4-fluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxamide (CID 66640339) is N-[2-(dimethylamino)ethyl]-3-(4-fluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-3-(4-fluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-3-(4-fluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxamide is CN(C)CCNC(=O)C1=CN(C(=O)c2ccc(F)cc2)CCc2c1[nH]c1ccccc21.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-3-(4-fluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxamide?
The InChIKey is ALFVWUBKLYWSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O2/c1-28(2)14-12-26-23(30)20-15-29(24(31)16-7-9-17(25)10-8-16)13-11-19-18-5-3-4-6-21(18)27-22(19)20/h3-10,15,27H,11-14H2,1-2H3,(H,26,30).
What are the key properties of N-[2-(dimethylamino)ethyl]-3-(4-fluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxamide?
N-[2-(dimethylamino)ethyl]-3-(4-fluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxamide has a molecular weight of 420.49 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-3-(4-fluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxamide is sourced from PubChem (CID 66640339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).