N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[(3-carbamimidoylphenyl)methyl]-4-hydroxyindole-2-carboxamide

C26H20F6N4O2 — CID 11731179

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[(3-carbamimidoylphenyl)methyl]-4-hydroxyindole-2-carboxamide
SMILES[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc3c(O)cccc32)c1
InChIInChI=1S/C26H20F6N4O2/c27-25(28,29)17-8-15(9-18(10-17)26(30,31)32)12-35-24(38)21-11-19-20(5-2-6-22(19)37)36(21)13-14-3-1-4-16(7-14)23(33)34/h1-11,37H,12-13H2,(H3,33,34)(H,35,38)
InChIKeySCROZWCCSPRDIO-UHFFFAOYSA-N
MW534.46 g/mol
LogP5.65
Rot. Bonds6

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[(3-carbamimidoylphenyl)methyl]-4-hydroxyindole-2-carboxamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[(3-carbamimidoylphenyl)methyl]-4-hydroxyindole-2-carboxamide (PubChem CID 11731179) has the molecular formula C26H20F6N4O2 and a molecular weight of 534.46 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[(3-carbamimidoylphenyl)methyl]-4-hydroxyindole-2-carboxamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[(3-carbamimidoylphenyl)methyl]-4-hydroxyindole-2-carboxamide
PubChem CID11731179
Molecular FormulaC26H20F6N4O2
Molecular Weight534.46 g/mol
Exact Mass534.15
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[(3-carbamimidoylphenyl)methyl]-4-hydroxyindole-2-carboxamide
SMILES[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc3c(O)cccc32)c1
InChIInChI=1S/C26H20F6N4O2/c27-25(28,29)17-8-15(9-18(10-17)26(30,31)32)12-35-24(38)21-11-19-20(5-2-6-22(19)37)36(21)13-14-3-1-4-16(7-14)23(33)34/h1-11,37H,12-13H2,(H3,33,34)(H,35,38)
InChIKeySCROZWCCSPRDIO-UHFFFAOYSA-N
XLogP5.65
TPSA104.13 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.46
LogP ≤ 55.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[(3-carbamimidoylphenyl)methyl]-4-hydroxyindole-2-carboxamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[(3-carbamimidoylphenyl)methyl]-4-hydroxyindole-2-carboxamide (CID 11731179) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[(3-carbamimidoylphenyl)methyl]-4-hydroxyindole-2-carboxamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[(3-carbamimidoylphenyl)methyl]-4-hydroxyindole-2-carboxamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[(3-carbamimidoylphenyl)methyl]-4-hydroxyindole-2-carboxamide is [H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc3c(O)cccc32)c1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[(3-carbamimidoylphenyl)methyl]-4-hydroxyindole-2-carboxamide?
The InChIKey is SCROZWCCSPRDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F6N4O2/c27-25(28,29)17-8-15(9-18(10-17)26(30,31)32)12-35-24(38)21-11-19-20(5-2-6-22(19)37)36(21)13-14-3-1-4-16(7-14)23(33)34/h1-11,37H,12-13H2,(H3,33,34)(H,35,38).
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[(3-carbamimidoylphenyl)methyl]-4-hydroxyindole-2-carboxamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[(3-carbamimidoylphenyl)methyl]-4-hydroxyindole-2-carboxamide has a molecular weight of 534.46 g/mol, XLogP of 5.65, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[(3-carbamimidoylphenyl)methyl]-4-hydroxyindole-2-carboxamide is sourced from PubChem (CID 11731179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).