4-(imidazol-1-ylmethyl)-N-[1-[6-(trifluoromethoxy)-2-pyridinyl]ethyl]-1H-indole-2-carboxamide

C21H18F3N5O2 — CID 118497855

IUPAC4-(imidazol-1-ylmethyl)-N-[1-[6-(trifluoromethoxy)-2-pyridinyl]ethyl]-1H-indole-2-carboxamide
SMILESCC(NC(=O)c1cc2c(Cn3ccnc3)cccc2[nH]1)c1cccc(OC(F)(F)F)n1
InChIInChI=1S/C21H18F3N5O2/c1-13(16-5-3-7-19(28-16)31-21(22,23)24)26-20(30)18-10-15-14(4-2-6-17(15)27-18)11-29-9-8-25-12-29/h2-10,12-13,27H,11H2,1H3,(H,26,30)
InChIKeyAPNVUYYENTZWLP-UHFFFAOYSA-N
MW429.40 g/mol
LogP4.20
Rot. Bonds6

About 4-(imidazol-1-ylmethyl)-N-[1-[6-(trifluoromethoxy)-2-pyridinyl]ethyl]-1H-indole-2-carboxamide

4-(imidazol-1-ylmethyl)-N-[1-[6-(trifluoromethoxy)-2-pyridinyl]ethyl]-1H-indole-2-carboxamide (PubChem CID 118497855) has the molecular formula C21H18F3N5O2 and a molecular weight of 429.40 g/mol. Its IUPAC name is 4-(imidazol-1-ylmethyl)-N-[1-[6-(trifluoromethoxy)-2-pyridinyl]ethyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name4-(imidazol-1-ylmethyl)-N-[1-[6-(trifluoromethoxy)-2-pyridinyl]ethyl]-1H-indole-2-carboxamide
PubChem CID118497855
Molecular FormulaC21H18F3N5O2
Molecular Weight429.40 g/mol
Exact Mass429.14
IUPAC Name4-(imidazol-1-ylmethyl)-N-[1-[6-(trifluoromethoxy)-2-pyridinyl]ethyl]-1H-indole-2-carboxamide
SMILESCC(NC(=O)c1cc2c(Cn3ccnc3)cccc2[nH]1)c1cccc(OC(F)(F)F)n1
InChIInChI=1S/C21H18F3N5O2/c1-13(16-5-3-7-19(28-16)31-21(22,23)24)26-20(30)18-10-15-14(4-2-6-17(15)27-18)11-29-9-8-25-12-29/h2-10,12-13,27H,11H2,1H3,(H,26,30)
InChIKeyAPNVUYYENTZWLP-UHFFFAOYSA-N
XLogP4.20
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.40
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(imidazol-1-ylmethyl)-N-[1-[6-(trifluoromethoxy)-2-pyridinyl]ethyl]-1H-indole-2-carboxamide?
The IUPAC name of 4-(imidazol-1-ylmethyl)-N-[1-[6-(trifluoromethoxy)-2-pyridinyl]ethyl]-1H-indole-2-carboxamide (CID 118497855) is 4-(imidazol-1-ylmethyl)-N-[1-[6-(trifluoromethoxy)-2-pyridinyl]ethyl]-1H-indole-2-carboxamide.
What is the SMILES notation for 4-(imidazol-1-ylmethyl)-N-[1-[6-(trifluoromethoxy)-2-pyridinyl]ethyl]-1H-indole-2-carboxamide?
The canonical SMILES for 4-(imidazol-1-ylmethyl)-N-[1-[6-(trifluoromethoxy)-2-pyridinyl]ethyl]-1H-indole-2-carboxamide is CC(NC(=O)c1cc2c(Cn3ccnc3)cccc2[nH]1)c1cccc(OC(F)(F)F)n1.
What is the InChIKey of 4-(imidazol-1-ylmethyl)-N-[1-[6-(trifluoromethoxy)-2-pyridinyl]ethyl]-1H-indole-2-carboxamide?
The InChIKey is APNVUYYENTZWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O2/c1-13(16-5-3-7-19(28-16)31-21(22,23)24)26-20(30)18-10-15-14(4-2-6-17(15)27-18)11-29-9-8-25-12-29/h2-10,12-13,27H,11H2,1H3,(H,26,30).
What are the key properties of 4-(imidazol-1-ylmethyl)-N-[1-[6-(trifluoromethoxy)-2-pyridinyl]ethyl]-1H-indole-2-carboxamide?
4-(imidazol-1-ylmethyl)-N-[1-[6-(trifluoromethoxy)-2-pyridinyl]ethyl]-1H-indole-2-carboxamide has a molecular weight of 429.40 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(imidazol-1-ylmethyl)-N-[1-[6-(trifluoromethoxy)-2-pyridinyl]ethyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 118497855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).