2-(4-chloro-1H-indol-3-yl)-N-prop-2-ynylacetamide

C13H11ClN2O — CID 136544621

IUPAC2-(4-chloro-1H-indol-3-yl)-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)Cc1c[nH]c2cccc(Cl)c12
InChIInChI=1S/C13H11ClN2O/c1-2-6-15-12(17)7-9-8-16-11-5-3-4-10(14)13(9)11/h1,3-5,8,16H,6-7H2,(H,15,17)
InChIKeyXMLPPUXARYOMCN-UHFFFAOYSA-N
MW246.70 g/mol
LogP2.11
Rot. Bonds3

About 2-(4-chloro-1H-indol-3-yl)-N-prop-2-ynylacetamide

2-(4-chloro-1H-indol-3-yl)-N-prop-2-ynylacetamide (PubChem CID 136544621) has the molecular formula C13H11ClN2O and a molecular weight of 246.70 g/mol. Its IUPAC name is 2-(4-chloro-1H-indol-3-yl)-N-prop-2-ynylacetamide.

Molecular Properties

Compound Name2-(4-chloro-1H-indol-3-yl)-N-prop-2-ynylacetamide
PubChem CID136544621
Molecular FormulaC13H11ClN2O
Molecular Weight246.70 g/mol
Exact Mass246.06
IUPAC Name2-(4-chloro-1H-indol-3-yl)-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)Cc1c[nH]c2cccc(Cl)c12
InChIInChI=1S/C13H11ClN2O/c1-2-6-15-12(17)7-9-8-16-11-5-3-4-10(14)13(9)11/h1,3-5,8,16H,6-7H2,(H,15,17)
InChIKeyXMLPPUXARYOMCN-UHFFFAOYSA-N
XLogP2.11
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.70
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-butan-2-yl-2-(4-chloro-1H-indol-3-yl)acetamide
CID 110848452
N-[4,4-bis(4-fluorophenyl)butyl]-2-(4-chloro-1H-indol-3-yl)acetamide
CID 178070450
propyl 2-(4-chloro-1H-indol-3-yl)acetate
CID 71346867
2-(4-ethoxy-1H-indol-3-yl)-N-[(2S)-2-hydroxypent-4-ynyl]acetamide
CID 125419727
2-(2-chlorophenyl)-N-(1H-indol-3-ylmethyl)acetamide
CID 110673257
N-(2-aminoethyl)-2-(4-hydroxy-1H-indol-3-yl)acetamide
CID 110833755
2-(4-chloro-1H-indol-3-yl)ethanone;yttrium
CID 166553982
(3R)-3-amino-4-(1H-indol-3-yl)-N-prop-2-ynylbutanamide
CID 169148389
3-(4-chloro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 22309410
1-(4-chloro-1H-indol-3-yl)propan-2-amine
CID 12832
3-(4-chloro-1H-indol-3-yl)-2-[(3-ethoxy-3-oxopropanoyl)amino]propanoic acid
CID 131751011
(2R)-3-(4-chloro-1H-indol-3-yl)-2-[(3-ethoxy-3-oxopropanoyl)amino]propanoic acid
CID 154350626

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-1H-indol-3-yl)-N-prop-2-ynylacetamide?
The IUPAC name of 2-(4-chloro-1H-indol-3-yl)-N-prop-2-ynylacetamide (CID 136544621) is 2-(4-chloro-1H-indol-3-yl)-N-prop-2-ynylacetamide.
What is the SMILES notation for 2-(4-chloro-1H-indol-3-yl)-N-prop-2-ynylacetamide?
The canonical SMILES for 2-(4-chloro-1H-indol-3-yl)-N-prop-2-ynylacetamide is C#CCNC(=O)Cc1c[nH]c2cccc(Cl)c12.
What is the InChIKey of 2-(4-chloro-1H-indol-3-yl)-N-prop-2-ynylacetamide?
The InChIKey is XMLPPUXARYOMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O/c1-2-6-15-12(17)7-9-8-16-11-5-3-4-10(14)13(9)11/h1,3-5,8,16H,6-7H2,(H,15,17).
What are the key properties of 2-(4-chloro-1H-indol-3-yl)-N-prop-2-ynylacetamide?
2-(4-chloro-1H-indol-3-yl)-N-prop-2-ynylacetamide has a molecular weight of 246.70 g/mol, XLogP of 2.11, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-1H-indol-3-yl)-N-prop-2-ynylacetamide is sourced from PubChem (CID 136544621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).