1-(3-hydroxypropyl)-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)indole-2-carboxamide;2,2,2-trifluoroacetic acid

C25H25F3N4O5 — CID 117077819

IUPAC1-(3-hydroxypropyl)-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)indole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(CNC(=O)c2cc3ccc(-c4cn[nH]c4)cc3n2CCCO)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H24N4O3.C2HF3O2/c1-30-20-5-2-4-16(10-20)13-24-23(29)22-12-18-7-6-17(19-14-25-26-15-19)11-21(18)27(22)8-3-9-28;3-2(4,5)1(6)7/h2,4-7,10-12,14-15,28H,3,8-9,13H2,1H3,(H,24,29)(H,25,26);(H,6,7)
InChIKeyCXMHHZLNAGSFFK-UHFFFAOYSA-N
MW518.49 g/mol
LogP3.99
Rot. Bonds8

About 1-(3-hydroxypropyl)-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)indole-2-carboxamide;2,2,2-trifluoroacetic acid

1-(3-hydroxypropyl)-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)indole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 117077819) has the molecular formula C25H25F3N4O5 and a molecular weight of 518.49 g/mol. Its IUPAC name is 1-(3-hydroxypropyl)-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)indole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(3-hydroxypropyl)-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)indole-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID117077819
Molecular FormulaC25H25F3N4O5
Molecular Weight518.49 g/mol
Exact Mass518.18
IUPAC Name1-(3-hydroxypropyl)-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)indole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(CNC(=O)c2cc3ccc(-c4cn[nH]c4)cc3n2CCCO)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H24N4O3.C2HF3O2/c1-30-20-5-2-4-16(10-20)13-24-23(29)22-12-18-7-6-17(19-14-25-26-15-19)11-21(18)27(22)8-3-9-28;3-2(4,5)1(6)7/h2,4-7,10-12,14-15,28H,3,8-9,13H2,1H3,(H,24,29)(H,25,26);(H,6,7)
InChIKeyCXMHHZLNAGSFFK-UHFFFAOYSA-N
XLogP3.99
TPSA129.47 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.49
LogP ≤ 53.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypropyl)-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)indole-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(3-hydroxypropyl)-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)indole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 117077819) is 1-(3-hydroxypropyl)-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)indole-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(3-hydroxypropyl)-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)indole-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(3-hydroxypropyl)-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)indole-2-carboxamide;2,2,2-trifluoroacetic acid is COc1cccc(CNC(=O)c2cc3ccc(-c4cn[nH]c4)cc3n2CCCO)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(3-hydroxypropyl)-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)indole-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is CXMHHZLNAGSFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3.C2HF3O2/c1-30-20-5-2-4-16(10-20)13-24-23(29)22-12-18-7-6-17(19-14-25-26-15-19)11-21(18)27(22)8-3-9-28;3-2(4,5)1(6)7/h2,4-7,10-12,14-15,28H,3,8-9,13H2,1H3,(H,24,29)(H,25,26);(H,6,7).
What are the key properties of 1-(3-hydroxypropyl)-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)indole-2-carboxamide;2,2,2-trifluoroacetic acid?
1-(3-hydroxypropyl)-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)indole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 518.49 g/mol, XLogP of 3.99, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypropyl)-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)indole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117077819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).