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

C23H22ClN3OS — CID 67974003

IUPACN-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-[(thiophen-2-ylmethylamino)methyl]benzamide
SMILESO=C(NCCc1c[nH]c2ccc(Cl)cc12)c1cccc(CNCc2cccs2)c1
InChIInChI=1S/C23H22ClN3OS/c24-19-6-7-22-21(12-19)18(14-27-22)8-9-26-23(28)17-4-1-3-16(11-17)13-25-15-20-5-2-10-29-20/h1-7,10-12,14,25,27H,8-9,13,15H2,(H,26,28)
InChIKeyLYMZFQATHXDJNX-UHFFFAOYSA-N
MW423.97 g/mol
LogP5.15
Rot. Bonds8

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

N-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-[(thiophen-2-ylmethylamino)methyl]benzamide (PubChem CID 67974003) has the molecular formula C23H22ClN3OS and a molecular weight of 423.97 g/mol. Its IUPAC name is N-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-[(thiophen-2-ylmethylamino)methyl]benzamide.

Molecular Properties

Compound NameN-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-[(thiophen-2-ylmethylamino)methyl]benzamide
PubChem CID67974003
Molecular FormulaC23H22ClN3OS
Molecular Weight423.97 g/mol
Exact Mass423.12
IUPAC NameN-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-[(thiophen-2-ylmethylamino)methyl]benzamide
SMILESO=C(NCCc1c[nH]c2ccc(Cl)cc12)c1cccc(CNCc2cccs2)c1
InChIInChI=1S/C23H22ClN3OS/c24-19-6-7-22-21(12-19)18(14-27-22)8-9-26-23(28)17-4-1-3-16(11-17)13-25-15-20-5-2-10-29-20/h1-7,10-12,14,25,27H,8-9,13,15H2,(H,26,28)
InChIKeyLYMZFQATHXDJNX-UHFFFAOYSA-N
XLogP5.15
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.97
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-[(thiophen-2-ylmethylamino)methyl]benzamide?
The IUPAC name of N-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-[(thiophen-2-ylmethylamino)methyl]benzamide (CID 67974003) is N-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-[(thiophen-2-ylmethylamino)methyl]benzamide.
What is the SMILES notation for N-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-[(thiophen-2-ylmethylamino)methyl]benzamide?
The canonical SMILES for N-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-[(thiophen-2-ylmethylamino)methyl]benzamide is O=C(NCCc1c[nH]c2ccc(Cl)cc12)c1cccc(CNCc2cccs2)c1.
What is the InChIKey of N-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-[(thiophen-2-ylmethylamino)methyl]benzamide?
The InChIKey is LYMZFQATHXDJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3OS/c24-19-6-7-22-21(12-19)18(14-27-22)8-9-26-23(28)17-4-1-3-16(11-17)13-25-15-20-5-2-10-29-20/h1-7,10-12,14,25,27H,8-9,13,15H2,(H,26,28).
What are the key properties of N-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-[(thiophen-2-ylmethylamino)methyl]benzamide?
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-[(thiophen-2-ylmethylamino)methyl]benzamide has a molecular weight of 423.97 g/mol, XLogP of 5.15, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-[(thiophen-2-ylmethylamino)methyl]benzamide is sourced from PubChem (CID 67974003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).