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

C24H27N5O2 — CID 52935714

IUPAC1-[2-(dimethylamino)ethyl]-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)indole-2-carboxamide
SMILESCOc1cccc(CNC(=O)c2cc3ccc(-c4cn[nH]c4)cc3n2CCN(C)C)c1
InChIInChI=1S/C24H27N5O2/c1-28(2)9-10-29-22-12-18(20-15-26-27-16-20)7-8-19(22)13-23(29)24(30)25-14-17-5-4-6-21(11-17)31-3/h4-8,11-13,15-16H,9-10,14H2,1-3H3,(H,25,30)(H,26,27)
InChIKeyKXBDDGKXLZBLOM-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.53
Rot. Bonds8

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

1-[2-(dimethylamino)ethyl]-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)indole-2-carboxamide (PubChem CID 52935714) has the molecular formula C24H27N5O2 and a molecular weight of 417.51 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)indole-2-carboxamide.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)indole-2-carboxamide
PubChem CID52935714
Molecular FormulaC24H27N5O2
Molecular Weight417.51 g/mol
Exact Mass417.22
IUPAC Name1-[2-(dimethylamino)ethyl]-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)indole-2-carboxamide
SMILESCOc1cccc(CNC(=O)c2cc3ccc(-c4cn[nH]c4)cc3n2CCN(C)C)c1
InChIInChI=1S/C24H27N5O2/c1-28(2)9-10-29-22-12-18(20-15-26-27-16-20)7-8-19(22)13-23(29)24(30)25-14-17-5-4-6-21(11-17)31-3/h4-8,11-13,15-16H,9-10,14H2,1-3H3,(H,25,30)(H,26,27)
InChIKeyKXBDDGKXLZBLOM-UHFFFAOYSA-N
XLogP3.53
TPSA75.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.53
H-Bond Donors ≤ 52
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-[2-(dimethylamino)ethyl]-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)indole-2-carboxamide?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)indole-2-carboxamide (CID 52935714) is 1-[2-(dimethylamino)ethyl]-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)indole-2-carboxamide.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)indole-2-carboxamide?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)indole-2-carboxamide is COc1cccc(CNC(=O)c2cc3ccc(-c4cn[nH]c4)cc3n2CCN(C)C)c1.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)indole-2-carboxamide?
The InChIKey is KXBDDGKXLZBLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2/c1-28(2)9-10-29-22-12-18(20-15-26-27-16-20)7-8-19(22)13-23(29)24(30)25-14-17-5-4-6-21(11-17)31-3/h4-8,11-13,15-16H,9-10,14H2,1-3H3,(H,25,30)(H,26,27).
What are the key properties of 1-[2-(dimethylamino)ethyl]-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)indole-2-carboxamide?
1-[2-(dimethylamino)ethyl]-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)indole-2-carboxamide has a molecular weight of 417.51 g/mol, XLogP of 3.53, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)indole-2-carboxamide is sourced from PubChem (CID 52935714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).