N-[(1S)-1-(4-formylphenyl)ethyl]-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]indole-7-carboxamide

C25H20F3N3O2 — CID 88980181

IUPACN-[(1S)-1-(4-formylphenyl)ethyl]-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]indole-7-carboxamide
SMILESC[C@H](NC(=O)c1cccc2ccn(Cc3ccc(C(F)(F)F)nc3)c12)c1ccc(C=O)cc1
InChIInChI=1S/C25H20F3N3O2/c1-16(19-8-5-17(15-32)6-9-19)30-24(33)21-4-2-3-20-11-12-31(23(20)21)14-18-7-10-22(29-13-18)25(26,27)28/h2-13,15-16H,14H2,1H3,(H,30,33)/t16-/m0/s1
InChIKeyMREMPPIOYZIGSD-INIZCTEOSA-N
MW451.45 g/mol
LogP5.41
Rot. Bonds6

About N-[(1S)-1-(4-formylphenyl)ethyl]-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]indole-7-carboxamide

N-[(1S)-1-(4-formylphenyl)ethyl]-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]indole-7-carboxamide (PubChem CID 88980181) has the molecular formula C25H20F3N3O2 and a molecular weight of 451.45 g/mol. Its IUPAC name is N-[(1S)-1-(4-formylphenyl)ethyl]-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]indole-7-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-formylphenyl)ethyl]-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]indole-7-carboxamide
PubChem CID88980181
Molecular FormulaC25H20F3N3O2
Molecular Weight451.45 g/mol
Exact Mass451.15
IUPAC NameN-[(1S)-1-(4-formylphenyl)ethyl]-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]indole-7-carboxamide
SMILESC[C@H](NC(=O)c1cccc2ccn(Cc3ccc(C(F)(F)F)nc3)c12)c1ccc(C=O)cc1
InChIInChI=1S/C25H20F3N3O2/c1-16(19-8-5-17(15-32)6-9-19)30-24(33)21-4-2-3-20-11-12-31(23(20)21)14-18-7-10-22(29-13-18)25(26,27)28/h2-13,15-16H,14H2,1H3,(H,30,33)/t16-/m0/s1
InChIKeyMREMPPIOYZIGSD-INIZCTEOSA-N
XLogP5.41
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.45
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-formylphenyl)ethyl]-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]indole-7-carboxamide?
The IUPAC name of N-[(1S)-1-(4-formylphenyl)ethyl]-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]indole-7-carboxamide (CID 88980181) is N-[(1S)-1-(4-formylphenyl)ethyl]-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]indole-7-carboxamide.
What is the SMILES notation for N-[(1S)-1-(4-formylphenyl)ethyl]-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]indole-7-carboxamide?
The canonical SMILES for N-[(1S)-1-(4-formylphenyl)ethyl]-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]indole-7-carboxamide is C[C@H](NC(=O)c1cccc2ccn(Cc3ccc(C(F)(F)F)nc3)c12)c1ccc(C=O)cc1.
What is the InChIKey of N-[(1S)-1-(4-formylphenyl)ethyl]-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]indole-7-carboxamide?
The InChIKey is MREMPPIOYZIGSD-INIZCTEOSA-N. The full InChI is InChI=1S/C25H20F3N3O2/c1-16(19-8-5-17(15-32)6-9-19)30-24(33)21-4-2-3-20-11-12-31(23(20)21)14-18-7-10-22(29-13-18)25(26,27)28/h2-13,15-16H,14H2,1H3,(H,30,33)/t16-/m0/s1.
What are the key properties of N-[(1S)-1-(4-formylphenyl)ethyl]-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]indole-7-carboxamide?
N-[(1S)-1-(4-formylphenyl)ethyl]-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]indole-7-carboxamide has a molecular weight of 451.45 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-formylphenyl)ethyl]-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]indole-7-carboxamide is sourced from PubChem (CID 88980181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).