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

C23H24N4O3 — CID 57400298

IUPAC1-(3-hydroxypropyl)-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)indole-3-carboxamide
SMILESCOc1cccc(CNC(=O)c2cn(CCCO)c3cc(-c4cn[nH]c4)ccc23)c1
InChIInChI=1S/C23H24N4O3/c1-30-19-5-2-4-16(10-19)12-24-23(29)21-15-27(8-3-9-28)22-11-17(6-7-20(21)22)18-13-25-26-14-18/h2,4-7,10-11,13-15,28H,3,8-9,12H2,1H3,(H,24,29)(H,25,26)
InChIKeySEGWEYROGYCRNC-UHFFFAOYSA-N
MW404.47 g/mol
LogP3.35
Rot. Bonds8

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

1-(3-hydroxypropyl)-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)indole-3-carboxamide (PubChem CID 57400298) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is 1-(3-hydroxypropyl)-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)indole-3-carboxamide.

Molecular Properties

Compound Name1-(3-hydroxypropyl)-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)indole-3-carboxamide
PubChem CID57400298
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC Name1-(3-hydroxypropyl)-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)indole-3-carboxamide
SMILESCOc1cccc(CNC(=O)c2cn(CCCO)c3cc(-c4cn[nH]c4)ccc23)c1
InChIInChI=1S/C23H24N4O3/c1-30-19-5-2-4-16(10-19)12-24-23(29)21-15-27(8-3-9-28)22-11-17(6-7-20(21)22)18-13-25-26-14-18/h2,4-7,10-11,13-15,28H,3,8-9,12H2,1H3,(H,24,29)(H,25,26)
InChIKeySEGWEYROGYCRNC-UHFFFAOYSA-N
XLogP3.35
TPSA92.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-3-carboxamide?
The IUPAC name of 1-(3-hydroxypropyl)-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)indole-3-carboxamide (CID 57400298) is 1-(3-hydroxypropyl)-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)indole-3-carboxamide.
What is the SMILES notation for 1-(3-hydroxypropyl)-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)indole-3-carboxamide?
The canonical SMILES for 1-(3-hydroxypropyl)-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)indole-3-carboxamide is COc1cccc(CNC(=O)c2cn(CCCO)c3cc(-c4cn[nH]c4)ccc23)c1.
What is the InChIKey of 1-(3-hydroxypropyl)-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)indole-3-carboxamide?
The InChIKey is SEGWEYROGYCRNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3/c1-30-19-5-2-4-16(10-19)12-24-23(29)21-15-27(8-3-9-28)22-11-17(6-7-20(21)22)18-13-25-26-14-18/h2,4-7,10-11,13-15,28H,3,8-9,12H2,1H3,(H,24,29)(H,25,26).
What are the key properties of 1-(3-hydroxypropyl)-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)indole-3-carboxamide?
1-(3-hydroxypropyl)-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)indole-3-carboxamide has a molecular weight of 404.47 g/mol, XLogP of 3.35, 8 rotatable bonds, 3 hydrogen bond donors, and 5 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-3-carboxamide is sourced from PubChem (CID 57400298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).