N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1-[3-(trifluoromethyl)phenyl]indole-3-carboxamide

C27H21F3N4O2 — CID 52934147

IUPACN-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1-[3-(trifluoromethyl)phenyl]indole-3-carboxamide
SMILESCOc1cccc(CNC(=O)c2cn(-c3cccc(C(F)(F)F)c3)c3cc(-c4cn[nH]c4)ccc23)c1
InChIInChI=1S/C27H21F3N4O2/c1-36-22-7-2-4-17(10-22)13-31-26(35)24-16-34(21-6-3-5-20(12-21)27(28,29)30)25-11-18(8-9-23(24)25)19-14-32-33-15-19/h2-12,14-16H,13H2,1H3,(H,31,35)(H,32,33)
InChIKeyRVDLYHOAPRIPFR-UHFFFAOYSA-N
MW490.49 g/mol
LogP5.98
Rot. Bonds6

About N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1-[3-(trifluoromethyl)phenyl]indole-3-carboxamide

N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1-[3-(trifluoromethyl)phenyl]indole-3-carboxamide (PubChem CID 52934147) has the molecular formula C27H21F3N4O2 and a molecular weight of 490.49 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1-[3-(trifluoromethyl)phenyl]indole-3-carboxamide.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1-[3-(trifluoromethyl)phenyl]indole-3-carboxamide
PubChem CID52934147
Molecular FormulaC27H21F3N4O2
Molecular Weight490.49 g/mol
Exact Mass490.16
IUPAC NameN-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1-[3-(trifluoromethyl)phenyl]indole-3-carboxamide
SMILESCOc1cccc(CNC(=O)c2cn(-c3cccc(C(F)(F)F)c3)c3cc(-c4cn[nH]c4)ccc23)c1
InChIInChI=1S/C27H21F3N4O2/c1-36-22-7-2-4-17(10-22)13-31-26(35)24-16-34(21-6-3-5-20(12-21)27(28,29)30)25-11-18(8-9-23(24)25)19-14-32-33-15-19/h2-12,14-16H,13H2,1H3,(H,31,35)(H,32,33)
InChIKeyRVDLYHOAPRIPFR-UHFFFAOYSA-N
XLogP5.98
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.49
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1-[3-(trifluoromethyl)phenyl]indole-3-carboxamide?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1-[3-(trifluoromethyl)phenyl]indole-3-carboxamide (CID 52934147) is N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1-[3-(trifluoromethyl)phenyl]indole-3-carboxamide.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1-[3-(trifluoromethyl)phenyl]indole-3-carboxamide?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1-[3-(trifluoromethyl)phenyl]indole-3-carboxamide is COc1cccc(CNC(=O)c2cn(-c3cccc(C(F)(F)F)c3)c3cc(-c4cn[nH]c4)ccc23)c1.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1-[3-(trifluoromethyl)phenyl]indole-3-carboxamide?
The InChIKey is RVDLYHOAPRIPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N4O2/c1-36-22-7-2-4-17(10-22)13-31-26(35)24-16-34(21-6-3-5-20(12-21)27(28,29)30)25-11-18(8-9-23(24)25)19-14-32-33-15-19/h2-12,14-16H,13H2,1H3,(H,31,35)(H,32,33).
What are the key properties of N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1-[3-(trifluoromethyl)phenyl]indole-3-carboxamide?
N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1-[3-(trifluoromethyl)phenyl]indole-3-carboxamide has a molecular weight of 490.49 g/mol, XLogP of 5.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1-[3-(trifluoromethyl)phenyl]indole-3-carboxamide is sourced from PubChem (CID 52934147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).