1-cyclopropyl-N-[(5-ethylsulfanyl-2-pyridinyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide

C28H26F3N3OS — CID 130432993

IUPAC1-cyclopropyl-N-[(5-ethylsulfanyl-2-pyridinyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
SMILESCCSc1ccc(CNC(=O)c2ccc3c(c2)cc(Cc2ccc(C(F)(F)F)cc2)n3C2CC2)nc1
InChIInChI=1S/C28H26F3N3OS/c1-2-36-25-11-8-22(32-17-25)16-33-27(35)19-5-12-26-20(14-19)15-24(34(26)23-9-10-23)13-18-3-6-21(7-4-18)28(29,30)31/h3-8,11-12,14-15,17,23H,2,9-10,13,16H2,1H3,(H,33,35)
InChIKeyBNJXINZYPNMZOJ-UHFFFAOYSA-N
MW509.60 g/mol
LogP7.02
Rot. Bonds8

About 1-cyclopropyl-N-[(5-ethylsulfanyl-2-pyridinyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide

1-cyclopropyl-N-[(5-ethylsulfanyl-2-pyridinyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide (PubChem CID 130432993) has the molecular formula C28H26F3N3OS and a molecular weight of 509.60 g/mol. Its IUPAC name is 1-cyclopropyl-N-[(5-ethylsulfanyl-2-pyridinyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide.

Molecular Properties

Compound Name1-cyclopropyl-N-[(5-ethylsulfanyl-2-pyridinyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
PubChem CID130432993
Molecular FormulaC28H26F3N3OS
Molecular Weight509.60 g/mol
Exact Mass509.17
IUPAC Name1-cyclopropyl-N-[(5-ethylsulfanyl-2-pyridinyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
SMILESCCSc1ccc(CNC(=O)c2ccc3c(c2)cc(Cc2ccc(C(F)(F)F)cc2)n3C2CC2)nc1
InChIInChI=1S/C28H26F3N3OS/c1-2-36-25-11-8-22(32-17-25)16-33-27(35)19-5-12-26-20(14-19)15-24(34(26)23-9-10-23)13-18-3-6-21(7-4-18)28(29,30)31/h3-8,11-12,14-15,17,23H,2,9-10,13,16H2,1H3,(H,33,35)
InChIKeyBNJXINZYPNMZOJ-UHFFFAOYSA-N
XLogP7.02
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.60
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
CID 126522242
1-cyclopentyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
CID 130432922
methyl 1-cyclopropyl-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxylate
CID 130432758
N-[(4-ethylsulfanylphenyl)methyl]-1-propan-2-yl-2-[[3-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
CID 145369019
1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[(4-methylphenyl)methyl]indole-5-carboxamide
CID 130432710
1-cyclopropyl-N-[(4-ethylsulfinylphenyl)methyl]-2-[1-[4-(trifluoromethyl)phenyl]ethyl]indole-5-carboxamide
CID 145369097
1-ethyl-N-[(4-ethylsulfanylphenyl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]indole-5-carboxamide
CID 130432947
N-[(5-ethylsulfanyl-2-pyridinyl)methyl]-6-propan-2-yl-5-[[4-(trifluoromethyl)phenyl]methyl]-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxamide
CID 146656951
2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]indole-5-carboxamide
CID 130432673
1-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
CID 126522294
1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[2-(trifluoromethyl)piperidin-1-yl]methyl]indole-5-carboxamide
CID 175130623
N-[(5-ethylsulfanyl-2-pyridinyl)methyl]-6-methyl-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 138548523

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-N-[(5-ethylsulfanyl-2-pyridinyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide?
The IUPAC name of 1-cyclopropyl-N-[(5-ethylsulfanyl-2-pyridinyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide (CID 130432993) is 1-cyclopropyl-N-[(5-ethylsulfanyl-2-pyridinyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide.
What is the SMILES notation for 1-cyclopropyl-N-[(5-ethylsulfanyl-2-pyridinyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide?
The canonical SMILES for 1-cyclopropyl-N-[(5-ethylsulfanyl-2-pyridinyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide is CCSc1ccc(CNC(=O)c2ccc3c(c2)cc(Cc2ccc(C(F)(F)F)cc2)n3C2CC2)nc1.
What is the InChIKey of 1-cyclopropyl-N-[(5-ethylsulfanyl-2-pyridinyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide?
The InChIKey is BNJXINZYPNMZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N3OS/c1-2-36-25-11-8-22(32-17-25)16-33-27(35)19-5-12-26-20(14-19)15-24(34(26)23-9-10-23)13-18-3-6-21(7-4-18)28(29,30)31/h3-8,11-12,14-15,17,23H,2,9-10,13,16H2,1H3,(H,33,35).
What are the key properties of 1-cyclopropyl-N-[(5-ethylsulfanyl-2-pyridinyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide?
1-cyclopropyl-N-[(5-ethylsulfanyl-2-pyridinyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide has a molecular weight of 509.60 g/mol, XLogP of 7.02, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-N-[(5-ethylsulfanyl-2-pyridinyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide is sourced from PubChem (CID 130432993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).