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

C26H18ClF5N2O3 — CID 91179987

IUPAC5-chloro-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-indole-7-carboxamide
SMILESO=C(c1cc(Cl)cc2cc[nH]c12)N(CCc1cccc(C(F)(F)F)c1)Cc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C26H18ClF5N2O3/c27-19-12-17-6-8-33-23(17)20(13-19)24(35)34(9-7-15-2-1-3-18(10-15)25(28,29)30)14-16-4-5-21-22(11-16)37-26(31,32)36-21/h1-6,8,10-13,33H,7,9,14H2
InChIKeyVYLDAYUSKFVGSA-UHFFFAOYSA-N
MW536.88 g/mol
LogP7.05
Rot. Bonds6

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

5-chloro-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-indole-7-carboxamide (PubChem CID 91179987) has the molecular formula C26H18ClF5N2O3 and a molecular weight of 536.88 g/mol. Its IUPAC name is 5-chloro-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-indole-7-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-indole-7-carboxamide
PubChem CID91179987
Molecular FormulaC26H18ClF5N2O3
Molecular Weight536.88 g/mol
Exact Mass536.09
IUPAC Name5-chloro-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-indole-7-carboxamide
SMILESO=C(c1cc(Cl)cc2cc[nH]c12)N(CCc1cccc(C(F)(F)F)c1)Cc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C26H18ClF5N2O3/c27-19-12-17-6-8-33-23(17)20(13-19)24(35)34(9-7-15-2-1-3-18(10-15)25(28,29)30)14-16-4-5-21-22(11-16)37-26(31,32)36-21/h1-6,8,10-13,33H,7,9,14H2
InChIKeyVYLDAYUSKFVGSA-UHFFFAOYSA-N
XLogP7.05
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.88
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-indole-7-carboxamide?
The IUPAC name of 5-chloro-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-indole-7-carboxamide (CID 91179987) is 5-chloro-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-indole-7-carboxamide.
What is the SMILES notation for 5-chloro-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-indole-7-carboxamide?
The canonical SMILES for 5-chloro-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-indole-7-carboxamide is O=C(c1cc(Cl)cc2cc[nH]c12)N(CCc1cccc(C(F)(F)F)c1)Cc1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of 5-chloro-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-indole-7-carboxamide?
The InChIKey is VYLDAYUSKFVGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClF5N2O3/c27-19-12-17-6-8-33-23(17)20(13-19)24(35)34(9-7-15-2-1-3-18(10-15)25(28,29)30)14-16-4-5-21-22(11-16)37-26(31,32)36-21/h1-6,8,10-13,33H,7,9,14H2.
What are the key properties of 5-chloro-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-indole-7-carboxamide?
5-chloro-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-indole-7-carboxamide has a molecular weight of 536.88 g/mol, XLogP of 7.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-indole-7-carboxamide is sourced from PubChem (CID 91179987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).