4-[5-chloro-3-[3-(5-chloro-1-methylindol-3-yl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]butanamide

C23H20Cl2N6O2 — CID 18385026

IUPAC4-[5-chloro-3-[3-(5-chloro-1-methylindol-3-yl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]butanamide
SMILESCn1cc(-c2n[nH]c(=O)n2-c2cn(CCCC(N)=O)c3ccc(Cl)cc23)c2cc(Cl)ccc21
InChIInChI=1S/C23H20Cl2N6O2/c1-29-11-17(15-9-13(24)4-6-18(15)29)22-27-28-23(33)31(22)20-12-30(8-2-3-21(26)32)19-7-5-14(25)10-16(19)20/h4-7,9-12H,2-3,8H2,1H3,(H2,26,32)(H,28,33)
InChIKeyBAFFEPMPAMIOHU-UHFFFAOYSA-N
MW483.36 g/mol
LogP4.25
Rot. Bonds6

About 4-[5-chloro-3-[3-(5-chloro-1-methylindol-3-yl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]butanamide

4-[5-chloro-3-[3-(5-chloro-1-methylindol-3-yl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]butanamide (PubChem CID 18385026) has the molecular formula C23H20Cl2N6O2 and a molecular weight of 483.36 g/mol. Its IUPAC name is 4-[5-chloro-3-[3-(5-chloro-1-methylindol-3-yl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]butanamide.

Molecular Properties

Compound Name4-[5-chloro-3-[3-(5-chloro-1-methylindol-3-yl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]butanamide
PubChem CID18385026
Molecular FormulaC23H20Cl2N6O2
Molecular Weight483.36 g/mol
Exact Mass482.10
IUPAC Name4-[5-chloro-3-[3-(5-chloro-1-methylindol-3-yl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]butanamide
SMILESCn1cc(-c2n[nH]c(=O)n2-c2cn(CCCC(N)=O)c3ccc(Cl)cc23)c2cc(Cl)ccc21
InChIInChI=1S/C23H20Cl2N6O2/c1-29-11-17(15-9-13(24)4-6-18(15)29)22-27-28-23(33)31(22)20-12-30(8-2-3-21(26)32)19-7-5-14(25)10-16(19)20/h4-7,9-12H,2-3,8H2,1H3,(H2,26,32)(H,28,33)
InChIKeyBAFFEPMPAMIOHU-UHFFFAOYSA-N
XLogP4.25
TPSA103.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.36
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-3-[3-(5-chloro-1-methylindol-3-yl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]butanamide?
The IUPAC name of 4-[5-chloro-3-[3-(5-chloro-1-methylindol-3-yl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]butanamide (CID 18385026) is 4-[5-chloro-3-[3-(5-chloro-1-methylindol-3-yl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]butanamide.
What is the SMILES notation for 4-[5-chloro-3-[3-(5-chloro-1-methylindol-3-yl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]butanamide?
The canonical SMILES for 4-[5-chloro-3-[3-(5-chloro-1-methylindol-3-yl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]butanamide is Cn1cc(-c2n[nH]c(=O)n2-c2cn(CCCC(N)=O)c3ccc(Cl)cc23)c2cc(Cl)ccc21.
What is the InChIKey of 4-[5-chloro-3-[3-(5-chloro-1-methylindol-3-yl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]butanamide?
The InChIKey is BAFFEPMPAMIOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N6O2/c1-29-11-17(15-9-13(24)4-6-18(15)29)22-27-28-23(33)31(22)20-12-30(8-2-3-21(26)32)19-7-5-14(25)10-16(19)20/h4-7,9-12H,2-3,8H2,1H3,(H2,26,32)(H,28,33).
What are the key properties of 4-[5-chloro-3-[3-(5-chloro-1-methylindol-3-yl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]butanamide?
4-[5-chloro-3-[3-(5-chloro-1-methylindol-3-yl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]butanamide has a molecular weight of 483.36 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-3-[3-(5-chloro-1-methylindol-3-yl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]butanamide is sourced from PubChem (CID 18385026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).