(3-methylphenyl)-(1-prop-2-ynylindol-2-yl)methanone

C19H15NO — CID 101417262

IUPAC(3-methylphenyl)-(1-prop-2-ynylindol-2-yl)methanone
SMILESC#CCn1c(C(=O)c2cccc(C)c2)cc2ccccc21
InChIInChI=1S/C19H15NO/c1-3-11-20-17-10-5-4-8-15(17)13-18(20)19(21)16-9-6-7-14(2)12-16/h1,4-10,12-13H,11H2,2H3
InChIKeyLCZODOCPVJDXAV-UHFFFAOYSA-N
MW273.34 g/mol
LogP3.81
Rot. Bonds3

About (3-methylphenyl)-(1-prop-2-ynylindol-2-yl)methanone

(3-methylphenyl)-(1-prop-2-ynylindol-2-yl)methanone (PubChem CID 101417262) has the molecular formula C19H15NO and a molecular weight of 273.34 g/mol. Its IUPAC name is (3-methylphenyl)-(1-prop-2-ynylindol-2-yl)methanone.

Molecular Properties

Compound Name(3-methylphenyl)-(1-prop-2-ynylindol-2-yl)methanone
PubChem CID101417262
Molecular FormulaC19H15NO
Molecular Weight273.34 g/mol
Exact Mass273.12
IUPAC Name(3-methylphenyl)-(1-prop-2-ynylindol-2-yl)methanone
SMILESC#CCn1c(C(=O)c2cccc(C)c2)cc2ccccc21
InChIInChI=1S/C19H15NO/c1-3-11-20-17-10-5-4-8-15(17)13-18(20)19(21)16-9-6-7-14(2)12-16/h1,4-10,12-13H,11H2,2H3
InChIKeyLCZODOCPVJDXAV-UHFFFAOYSA-N
XLogP3.81
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-prop-2-ynylindole-2-carboxylic acid
CID 18327565
3-methyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5079538
bis(3-methylphenyl)methanone
CID 17848
(3-methylphenyl)-naphthalen-2-ylmethanone
CID 15552635
1-ethyl-N-prop-2-ynylindole-2-carboxamide
CID 47335095
(2-methylnaphthalen-1-yl)-(3-methylphenyl)methanone
CID 12536557
methyl 3-(3-methylbenzoyl)indolizine-1-carboxylate
CID 54764304
(NE)-N-[(1-prop-2-ynylindol-2-yl)methylidene]hydroxylamine
CID 162405790
2-(3-methylbenzoyl)benzoic acid
CID 2801746
methyl 1-(3-phenylprop-2-ynyl)indole-2-carboxylate
CID 20765148
naphthalen-2-yl-(1-prop-2-ynylpyrrol-2-yl)methanone
CID 155907366
[1-(ethoxymethyl)indol-2-yl]-pyridin-4-ylmethanone
CID 135257021

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl)-(1-prop-2-ynylindol-2-yl)methanone?
The IUPAC name of (3-methylphenyl)-(1-prop-2-ynylindol-2-yl)methanone (CID 101417262) is (3-methylphenyl)-(1-prop-2-ynylindol-2-yl)methanone.
What is the SMILES notation for (3-methylphenyl)-(1-prop-2-ynylindol-2-yl)methanone?
The canonical SMILES for (3-methylphenyl)-(1-prop-2-ynylindol-2-yl)methanone is C#CCn1c(C(=O)c2cccc(C)c2)cc2ccccc21.
What is the InChIKey of (3-methylphenyl)-(1-prop-2-ynylindol-2-yl)methanone?
The InChIKey is LCZODOCPVJDXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO/c1-3-11-20-17-10-5-4-8-15(17)13-18(20)19(21)16-9-6-7-14(2)12-16/h1,4-10,12-13H,11H2,2H3.
What are the key properties of (3-methylphenyl)-(1-prop-2-ynylindol-2-yl)methanone?
(3-methylphenyl)-(1-prop-2-ynylindol-2-yl)methanone has a molecular weight of 273.34 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl)-(1-prop-2-ynylindol-2-yl)methanone is sourced from PubChem (CID 101417262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).