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

C23H24N4O3 — CID 52935712

IUPAC1-(3-hydroxypropyl)-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)indole-2-carboxamide
SMILESCOc1cccc(CNC(=O)c2cc3ccc(-c4cn[nH]c4)cc3n2CCCO)c1
InChIInChI=1S/C23H24N4O3/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/h2,4-7,10-12,14-15,28H,3,8-9,13H2,1H3,(H,24,29)(H,25,26)
InChIKeyMERYDZCLHSXFLV-UHFFFAOYSA-N
MW404.47 g/mol
LogP3.35
Rot. Bonds8

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

1-(3-hydroxypropyl)-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)indole-2-carboxamide (PubChem CID 52935712) 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-2-carboxamide.

Molecular Properties

Compound Name1-(3-hydroxypropyl)-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)indole-2-carboxamide
PubChem CID52935712
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC Name1-(3-hydroxypropyl)-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)indole-2-carboxamide
SMILESCOc1cccc(CNC(=O)c2cc3ccc(-c4cn[nH]c4)cc3n2CCCO)c1
InChIInChI=1S/C23H24N4O3/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/h2,4-7,10-12,14-15,28H,3,8-9,13H2,1H3,(H,24,29)(H,25,26)
InChIKeyMERYDZCLHSXFLV-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-2-carboxamide?
The IUPAC name of 1-(3-hydroxypropyl)-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)indole-2-carboxamide (CID 52935712) is 1-(3-hydroxypropyl)-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)indole-2-carboxamide.
What is the SMILES notation for 1-(3-hydroxypropyl)-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)indole-2-carboxamide?
The canonical SMILES for 1-(3-hydroxypropyl)-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)indole-2-carboxamide is COc1cccc(CNC(=O)c2cc3ccc(-c4cn[nH]c4)cc3n2CCCO)c1.
What is the InChIKey of 1-(3-hydroxypropyl)-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)indole-2-carboxamide?
The InChIKey is MERYDZCLHSXFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3/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/h2,4-7,10-12,14-15,28H,3,8-9,13H2,1H3,(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-2-carboxamide?
1-(3-hydroxypropyl)-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)indole-2-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-2-carboxamide is sourced from PubChem (CID 52935712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).