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

C25H29N5O2 — CID 57402101

IUPACN-[2-(dimethylamino)ethyl]-N-[(3-methoxyphenyl)methyl]-1-methyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide
SMILESCOc1cccc(CN(CCN(C)C)C(=O)c2cn(C)c3cc(-c4cn[nH]c4)ccc23)c1
InChIInChI=1S/C25H29N5O2/c1-28(2)10-11-30(16-18-6-5-7-21(12-18)32-4)25(31)23-17-29(3)24-13-19(8-9-22(23)24)20-14-26-27-15-20/h5-9,12-15,17H,10-11,16H2,1-4H3,(H,26,27)
InChIKeyCCYQJESCIMFJHW-UHFFFAOYSA-N
MW431.54 g/mol
LogP3.78
Rot. Bonds8

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

N-[2-(dimethylamino)ethyl]-N-[(3-methoxyphenyl)methyl]-1-methyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide (PubChem CID 57402101) has the molecular formula C25H29N5O2 and a molecular weight of 431.54 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-[(3-methoxyphenyl)methyl]-1-methyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N-[(3-methoxyphenyl)methyl]-1-methyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide
PubChem CID57402101
Molecular FormulaC25H29N5O2
Molecular Weight431.54 g/mol
Exact Mass431.23
IUPAC NameN-[2-(dimethylamino)ethyl]-N-[(3-methoxyphenyl)methyl]-1-methyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide
SMILESCOc1cccc(CN(CCN(C)C)C(=O)c2cn(C)c3cc(-c4cn[nH]c4)ccc23)c1
InChIInChI=1S/C25H29N5O2/c1-28(2)10-11-30(16-18-6-5-7-21(12-18)32-4)25(31)23-17-29(3)24-13-19(8-9-22(23)24)20-14-26-27-15-20/h5-9,12-15,17H,10-11,16H2,1-4H3,(H,26,27)
InChIKeyCCYQJESCIMFJHW-UHFFFAOYSA-N
XLogP3.78
TPSA66.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.78
H-Bond Donors ≤ 51
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 N-[2-(dimethylamino)ethyl]-N-[(3-methoxyphenyl)methyl]-1-methyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N-[(3-methoxyphenyl)methyl]-1-methyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide (CID 57402101) is N-[2-(dimethylamino)ethyl]-N-[(3-methoxyphenyl)methyl]-1-methyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-[(3-methoxyphenyl)methyl]-1-methyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-[(3-methoxyphenyl)methyl]-1-methyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide is COc1cccc(CN(CCN(C)C)C(=O)c2cn(C)c3cc(-c4cn[nH]c4)ccc23)c1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-[(3-methoxyphenyl)methyl]-1-methyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide?
The InChIKey is CCYQJESCIMFJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O2/c1-28(2)10-11-30(16-18-6-5-7-21(12-18)32-4)25(31)23-17-29(3)24-13-19(8-9-22(23)24)20-14-26-27-15-20/h5-9,12-15,17H,10-11,16H2,1-4H3,(H,26,27).
What are the key properties of N-[2-(dimethylamino)ethyl]-N-[(3-methoxyphenyl)methyl]-1-methyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide?
N-[2-(dimethylamino)ethyl]-N-[(3-methoxyphenyl)methyl]-1-methyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide has a molecular weight of 431.54 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-N-[(3-methoxyphenyl)methyl]-1-methyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide is sourced from PubChem (CID 57402101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).