4-[3-[(2-indol-1-ylacetyl)amino]prop-1-ynyl]-N,N-dimethylbenzamide

C22H21N3O2 — CID 90549934

IUPAC4-[3-[(2-indol-1-ylacetyl)amino]prop-1-ynyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(C#CCNC(=O)Cn2ccc3ccccc32)cc1
InChIInChI=1S/C22H21N3O2/c1-24(2)22(27)19-11-9-17(10-12-19)6-5-14-23-21(26)16-25-15-13-18-7-3-4-8-20(18)25/h3-4,7-13,15H,14,16H2,1-2H3,(H,23,26)
InChIKeyOOMLHDSJQSYGRR-UHFFFAOYSA-N
MW359.43 g/mol
LogP2.51
Rot. Bonds4

About 4-[3-[(2-indol-1-ylacetyl)amino]prop-1-ynyl]-N,N-dimethylbenzamide

4-[3-[(2-indol-1-ylacetyl)amino]prop-1-ynyl]-N,N-dimethylbenzamide (PubChem CID 90549934) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is 4-[3-[(2-indol-1-ylacetyl)amino]prop-1-ynyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[3-[(2-indol-1-ylacetyl)amino]prop-1-ynyl]-N,N-dimethylbenzamide
PubChem CID90549934
Molecular FormulaC22H21N3O2
Molecular Weight359.43 g/mol
Exact Mass359.16
IUPAC Name4-[3-[(2-indol-1-ylacetyl)amino]prop-1-ynyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(C#CCNC(=O)Cn2ccc3ccccc32)cc1
InChIInChI=1S/C22H21N3O2/c1-24(2)22(27)19-11-9-17(10-12-19)6-5-14-23-21(26)16-25-15-13-18-7-3-4-8-20(18)25/h3-4,7-13,15H,14,16H2,1-2H3,(H,23,26)
InChIKeyOOMLHDSJQSYGRR-UHFFFAOYSA-N
XLogP2.51
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(cyanomethyl)-2-indol-1-ylacetamide
CID 55220475
N,N-dimethyl-4-[3-[(2-phenoxyacetyl)amino]prop-1-ynyl]benzamide
CID 90550076
N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-2-methylimidazo[1,2-a]pyridine-3-carboxamide
CID 90550161
4-[3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]prop-1-ynyl]-N,N-dimethylbenzamide
CID 90550156
N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-1-benzofuran-2-carboxamide
CID 90550119
N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-2-(trifluoromethyl)benzamide
CID 90550064
4-[3-[(2,6-difluorophenyl)carbamoylamino]prop-1-ynyl]-N,N-dimethylbenzamide
CID 90553522
2-indol-1-yl-N-[2-(4-methoxyphenoxy)ethyl]acetamide
CID 110702432
N'-acetyl-2-indol-1-ylacetohydrazide
CID 4587603
N-tert-butyl-2-indol-1-ylacetamide
CID 47348922
2-indol-1-yl-N-(4-quinolin-8-yloxybut-2-ynyl)acetamide
CID 90579587
2-indol-1-yl-N-[(4-methoxyphenyl)methyl]acetamide
CID 4224442

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2-indol-1-ylacetyl)amino]prop-1-ynyl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[3-[(2-indol-1-ylacetyl)amino]prop-1-ynyl]-N,N-dimethylbenzamide (CID 90549934) is 4-[3-[(2-indol-1-ylacetyl)amino]prop-1-ynyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[3-[(2-indol-1-ylacetyl)amino]prop-1-ynyl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[3-[(2-indol-1-ylacetyl)amino]prop-1-ynyl]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(C#CCNC(=O)Cn2ccc3ccccc32)cc1.
What is the InChIKey of 4-[3-[(2-indol-1-ylacetyl)amino]prop-1-ynyl]-N,N-dimethylbenzamide?
The InChIKey is OOMLHDSJQSYGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2/c1-24(2)22(27)19-11-9-17(10-12-19)6-5-14-23-21(26)16-25-15-13-18-7-3-4-8-20(18)25/h3-4,7-13,15H,14,16H2,1-2H3,(H,23,26).
What are the key properties of 4-[3-[(2-indol-1-ylacetyl)amino]prop-1-ynyl]-N,N-dimethylbenzamide?
4-[3-[(2-indol-1-ylacetyl)amino]prop-1-ynyl]-N,N-dimethylbenzamide has a molecular weight of 359.43 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2-indol-1-ylacetyl)amino]prop-1-ynyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 90549934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).