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

C23H25N5O2 — CID 54765020

IUPAC3-[(dimethylamino)methyl]-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide
SMILESCOc1cccc(CNC(=O)c2[nH]c3cc(-c4cn[nH]c4)ccc3c2CN(C)C)c1
InChIInChI=1S/C23H25N5O2/c1-28(2)14-20-19-8-7-16(17-12-25-26-13-17)10-21(19)27-22(20)23(29)24-11-15-5-4-6-18(9-15)30-3/h4-10,12-13,27H,11,14H2,1-3H3,(H,24,29)(H,25,26)
InChIKeyIIEPLDYDLYBUEY-UHFFFAOYSA-N
MW403.49 g/mol
LogP3.56
Rot. Bonds7

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

3-[(dimethylamino)methyl]-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide (PubChem CID 54765020) has the molecular formula C23H25N5O2 and a molecular weight of 403.49 g/mol. Its IUPAC name is 3-[(dimethylamino)methyl]-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide.

Molecular Properties

Compound Name3-[(dimethylamino)methyl]-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide
PubChem CID54765020
Molecular FormulaC23H25N5O2
Molecular Weight403.49 g/mol
Exact Mass403.20
IUPAC Name3-[(dimethylamino)methyl]-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide
SMILESCOc1cccc(CNC(=O)c2[nH]c3cc(-c4cn[nH]c4)ccc3c2CN(C)C)c1
InChIInChI=1S/C23H25N5O2/c1-28(2)14-20-19-8-7-16(17-12-25-26-13-17)10-21(19)27-22(20)23(29)24-11-15-5-4-6-18(9-15)30-3/h4-10,12-13,27H,11,14H2,1-3H3,(H,24,29)(H,25,26)
InChIKeyIIEPLDYDLYBUEY-UHFFFAOYSA-N
XLogP3.56
TPSA86.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(dimethylamino)methyl]-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide?
The IUPAC name of 3-[(dimethylamino)methyl]-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide (CID 54765020) is 3-[(dimethylamino)methyl]-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide.
What is the SMILES notation for 3-[(dimethylamino)methyl]-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide?
The canonical SMILES for 3-[(dimethylamino)methyl]-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide is COc1cccc(CNC(=O)c2[nH]c3cc(-c4cn[nH]c4)ccc3c2CN(C)C)c1.
What is the InChIKey of 3-[(dimethylamino)methyl]-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide?
The InChIKey is IIEPLDYDLYBUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2/c1-28(2)14-20-19-8-7-16(17-12-25-26-13-17)10-21(19)27-22(20)23(29)24-11-15-5-4-6-18(9-15)30-3/h4-10,12-13,27H,11,14H2,1-3H3,(H,24,29)(H,25,26).
What are the key properties of 3-[(dimethylamino)methyl]-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide?
3-[(dimethylamino)methyl]-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide has a molecular weight of 403.49 g/mol, XLogP of 3.56, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(dimethylamino)methyl]-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide is sourced from PubChem (CID 54765020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).