4-chloro-2-methyl-N-prop-2-enyl-1H-indole-3-carboxamide

C13H13ClN2O — CID 110848103

IUPAC4-chloro-2-methyl-N-prop-2-enyl-1H-indole-3-carboxamide
SMILESC=CCNC(=O)c1c(C)[nH]c2cccc(Cl)c12
InChIInChI=1S/C13H13ClN2O/c1-3-7-15-13(17)11-8(2)16-10-6-4-5-9(14)12(10)11/h3-6,16H,1,7H2,2H3,(H,15,17)
InChIKeyCSGLRKHAIHOWFX-UHFFFAOYSA-N
MW248.71 g/mol
LogP3.05
Rot. Bonds3

About 4-chloro-2-methyl-N-prop-2-enyl-1H-indole-3-carboxamide

4-chloro-2-methyl-N-prop-2-enyl-1H-indole-3-carboxamide (PubChem CID 110848103) has the molecular formula C13H13ClN2O and a molecular weight of 248.71 g/mol. Its IUPAC name is 4-chloro-2-methyl-N-prop-2-enyl-1H-indole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-2-methyl-N-prop-2-enyl-1H-indole-3-carboxamide
PubChem CID110848103
Molecular FormulaC13H13ClN2O
Molecular Weight248.71 g/mol
Exact Mass248.07
IUPAC Name4-chloro-2-methyl-N-prop-2-enyl-1H-indole-3-carboxamide
SMILESC=CCNC(=O)c1c(C)[nH]c2cccc(Cl)c12
InChIInChI=1S/C13H13ClN2O/c1-3-7-15-13(17)11-8(2)16-10-6-4-5-9(14)12(10)11/h3-6,16H,1,7H2,2H3,(H,15,17)
InChIKeyCSGLRKHAIHOWFX-UHFFFAOYSA-N
XLogP3.05
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.71
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methyl-N-prop-2-enyl-1H-indole-3-carboxamide?
The IUPAC name of 4-chloro-2-methyl-N-prop-2-enyl-1H-indole-3-carboxamide (CID 110848103) is 4-chloro-2-methyl-N-prop-2-enyl-1H-indole-3-carboxamide.
What is the SMILES notation for 4-chloro-2-methyl-N-prop-2-enyl-1H-indole-3-carboxamide?
The canonical SMILES for 4-chloro-2-methyl-N-prop-2-enyl-1H-indole-3-carboxamide is C=CCNC(=O)c1c(C)[nH]c2cccc(Cl)c12.
What is the InChIKey of 4-chloro-2-methyl-N-prop-2-enyl-1H-indole-3-carboxamide?
The InChIKey is CSGLRKHAIHOWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O/c1-3-7-15-13(17)11-8(2)16-10-6-4-5-9(14)12(10)11/h3-6,16H,1,7H2,2H3,(H,15,17).
What are the key properties of 4-chloro-2-methyl-N-prop-2-enyl-1H-indole-3-carboxamide?
4-chloro-2-methyl-N-prop-2-enyl-1H-indole-3-carboxamide has a molecular weight of 248.71 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methyl-N-prop-2-enyl-1H-indole-3-carboxamide is sourced from PubChem (CID 110848103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).