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

C26H30N6O2 — CID 52933916

IUPACN-[(3-methoxyphenyl)methyl]-3-[(4-methylpiperazin-1-yl)methyl]-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide
SMILESCOc1cccc(CNC(=O)c2[nH]c3cc(-c4cn[nH]c4)ccc3c2CN2CCN(C)CC2)c1
InChIInChI=1S/C26H30N6O2/c1-31-8-10-32(11-9-31)17-23-22-7-6-19(20-15-28-29-16-20)13-24(22)30-25(23)26(33)27-14-18-4-3-5-21(12-18)34-2/h3-7,12-13,15-16,30H,8-11,14,17H2,1-2H3,(H,27,33)(H,28,29)
InChIKeyAZXUVOMZBMJQRT-UHFFFAOYSA-N
MW458.57 g/mol
LogP3.24
Rot. Bonds7

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

N-[(3-methoxyphenyl)methyl]-3-[(4-methylpiperazin-1-yl)methyl]-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide (PubChem CID 52933916) has the molecular formula C26H30N6O2 and a molecular weight of 458.57 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-3-[(4-methylpiperazin-1-yl)methyl]-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-3-[(4-methylpiperazin-1-yl)methyl]-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide
PubChem CID52933916
Molecular FormulaC26H30N6O2
Molecular Weight458.57 g/mol
Exact Mass458.24
IUPAC NameN-[(3-methoxyphenyl)methyl]-3-[(4-methylpiperazin-1-yl)methyl]-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide
SMILESCOc1cccc(CNC(=O)c2[nH]c3cc(-c4cn[nH]c4)ccc3c2CN2CCN(C)CC2)c1
InChIInChI=1S/C26H30N6O2/c1-31-8-10-32(11-9-31)17-23-22-7-6-19(20-15-28-29-16-20)13-24(22)30-25(23)26(33)27-14-18-4-3-5-21(12-18)34-2/h3-7,12-13,15-16,30H,8-11,14,17H2,1-2H3,(H,27,33)(H,28,29)
InChIKeyAZXUVOMZBMJQRT-UHFFFAOYSA-N
XLogP3.24
TPSA89.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 N-[(3-methoxyphenyl)methyl]-3-[(4-methylpiperazin-1-yl)methyl]-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-3-[(4-methylpiperazin-1-yl)methyl]-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide (CID 52933916) is N-[(3-methoxyphenyl)methyl]-3-[(4-methylpiperazin-1-yl)methyl]-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-3-[(4-methylpiperazin-1-yl)methyl]-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-3-[(4-methylpiperazin-1-yl)methyl]-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide is COc1cccc(CNC(=O)c2[nH]c3cc(-c4cn[nH]c4)ccc3c2CN2CCN(C)CC2)c1.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-3-[(4-methylpiperazin-1-yl)methyl]-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide?
The InChIKey is AZXUVOMZBMJQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O2/c1-31-8-10-32(11-9-31)17-23-22-7-6-19(20-15-28-29-16-20)13-24(22)30-25(23)26(33)27-14-18-4-3-5-21(12-18)34-2/h3-7,12-13,15-16,30H,8-11,14,17H2,1-2H3,(H,27,33)(H,28,29).
What are the key properties of N-[(3-methoxyphenyl)methyl]-3-[(4-methylpiperazin-1-yl)methyl]-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide?
N-[(3-methoxyphenyl)methyl]-3-[(4-methylpiperazin-1-yl)methyl]-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide has a molecular weight of 458.57 g/mol, XLogP of 3.24, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methyl]-3-[(4-methylpiperazin-1-yl)methyl]-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide is sourced from PubChem (CID 52933916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).