N-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-[(3-cyanophenyl)methyl]benzamide

C25H20ClN3O — CID 67974721

IUPACN-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-[(3-cyanophenyl)methyl]benzamide
SMILESN#Cc1cccc(Cc2ccc(C(=O)NCCc3c[nH]c4ccc(Cl)cc34)cc2)c1
InChIInChI=1S/C25H20ClN3O/c26-22-8-9-24-23(14-22)21(16-29-24)10-11-28-25(30)20-6-4-17(5-7-20)12-18-2-1-3-19(13-18)15-27/h1-9,13-14,16,29H,10-12H2,(H,28,30)
InChIKeyDEFGFVXXGGVRPV-UHFFFAOYSA-N
MW413.91 g/mol
LogP5.26
Rot. Bonds6

About N-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-[(3-cyanophenyl)methyl]benzamide

N-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-[(3-cyanophenyl)methyl]benzamide (PubChem CID 67974721) has the molecular formula C25H20ClN3O and a molecular weight of 413.91 g/mol. Its IUPAC name is N-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-[(3-cyanophenyl)methyl]benzamide.

Molecular Properties

Compound NameN-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-[(3-cyanophenyl)methyl]benzamide
PubChem CID67974721
Molecular FormulaC25H20ClN3O
Molecular Weight413.91 g/mol
Exact Mass413.13
IUPAC NameN-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-[(3-cyanophenyl)methyl]benzamide
SMILESN#Cc1cccc(Cc2ccc(C(=O)NCCc3c[nH]c4ccc(Cl)cc34)cc2)c1
InChIInChI=1S/C25H20ClN3O/c26-22-8-9-24-23(14-22)21(16-29-24)10-11-28-25(30)20-6-4-17(5-7-20)12-18-2-1-3-19(13-18)15-27/h1-9,13-14,16,29H,10-12H2,(H,28,30)
InChIKeyDEFGFVXXGGVRPV-UHFFFAOYSA-N
XLogP5.26
TPSA68.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.91
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-[(3-cyanophenyl)methyl]benzamide?
The IUPAC name of N-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-[(3-cyanophenyl)methyl]benzamide (CID 67974721) is N-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-[(3-cyanophenyl)methyl]benzamide.
What is the SMILES notation for N-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-[(3-cyanophenyl)methyl]benzamide?
The canonical SMILES for N-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-[(3-cyanophenyl)methyl]benzamide is N#Cc1cccc(Cc2ccc(C(=O)NCCc3c[nH]c4ccc(Cl)cc34)cc2)c1.
What is the InChIKey of N-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-[(3-cyanophenyl)methyl]benzamide?
The InChIKey is DEFGFVXXGGVRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN3O/c26-22-8-9-24-23(14-22)21(16-29-24)10-11-28-25(30)20-6-4-17(5-7-20)12-18-2-1-3-19(13-18)15-27/h1-9,13-14,16,29H,10-12H2,(H,28,30).
What are the key properties of N-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-[(3-cyanophenyl)methyl]benzamide?
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-[(3-cyanophenyl)methyl]benzamide has a molecular weight of 413.91 g/mol, XLogP of 5.26, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-[(3-cyanophenyl)methyl]benzamide is sourced from PubChem (CID 67974721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).