5-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1H-indole-7-carboxamide

C25H17Cl3F2N2O3 — CID 86603045

IUPAC5-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1H-indole-7-carboxamide
SMILESO=C(c1cc(Cl)cc2cc[nH]c12)N(CCc1ccc(Cl)c(Cl)c1)Cc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C25H17Cl3F2N2O3/c26-17-11-16-5-7-31-23(16)18(12-17)24(33)32(8-6-14-1-3-19(27)20(28)9-14)13-15-2-4-21-22(10-15)35-25(29,30)34-21/h1-5,7,9-12,31H,6,8,13H2
InChIKeyPIYTYXBSEKJJCD-UHFFFAOYSA-N
MW537.78 g/mol
LogP7.33
Rot. Bonds6

About 5-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1H-indole-7-carboxamide

5-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1H-indole-7-carboxamide (PubChem CID 86603045) has the molecular formula C25H17Cl3F2N2O3 and a molecular weight of 537.78 g/mol. Its IUPAC name is 5-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1H-indole-7-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1H-indole-7-carboxamide
PubChem CID86603045
Molecular FormulaC25H17Cl3F2N2O3
Molecular Weight537.78 g/mol
Exact Mass536.03
IUPAC Name5-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1H-indole-7-carboxamide
SMILESO=C(c1cc(Cl)cc2cc[nH]c12)N(CCc1ccc(Cl)c(Cl)c1)Cc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C25H17Cl3F2N2O3/c26-17-11-16-5-7-31-23(16)18(12-17)24(33)32(8-6-14-1-3-19(27)20(28)9-14)13-15-2-4-21-22(10-15)35-25(29,30)34-21/h1-5,7,9-12,31H,6,8,13H2
InChIKeyPIYTYXBSEKJJCD-UHFFFAOYSA-N
XLogP7.33
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.78
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1H-indole-7-carboxamide?
The IUPAC name of 5-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1H-indole-7-carboxamide (CID 86603045) is 5-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1H-indole-7-carboxamide.
What is the SMILES notation for 5-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1H-indole-7-carboxamide?
The canonical SMILES for 5-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1H-indole-7-carboxamide is O=C(c1cc(Cl)cc2cc[nH]c12)N(CCc1ccc(Cl)c(Cl)c1)Cc1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of 5-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1H-indole-7-carboxamide?
The InChIKey is PIYTYXBSEKJJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17Cl3F2N2O3/c26-17-11-16-5-7-31-23(16)18(12-17)24(33)32(8-6-14-1-3-19(27)20(28)9-14)13-15-2-4-21-22(10-15)35-25(29,30)34-21/h1-5,7,9-12,31H,6,8,13H2.
What are the key properties of 5-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1H-indole-7-carboxamide?
5-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1H-indole-7-carboxamide has a molecular weight of 537.78 g/mol, XLogP of 7.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1H-indole-7-carboxamide is sourced from PubChem (CID 86603045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).