1-(5-chloro-2-prop-2-ynylphenyl)indole

C17H12ClN — CID 159176862

IUPAC1-(5-chloro-2-prop-2-ynylphenyl)indole
SMILESC#CCc1ccc(Cl)cc1-n1ccc2ccccc21
InChIInChI=1S/C17H12ClN/c1-2-5-13-8-9-15(18)12-17(13)19-11-10-14-6-3-4-7-16(14)19/h1,3-4,6-12H,5H2
InChIKeySINHKNVYRWVMAB-UHFFFAOYSA-N
MW265.74 g/mol
LogP4.46
Rot. Bonds2

About 1-(5-chloro-2-prop-2-ynylphenyl)indole

1-(5-chloro-2-prop-2-ynylphenyl)indole (PubChem CID 159176862) has the molecular formula C17H12ClN and a molecular weight of 265.74 g/mol. Its IUPAC name is 1-(5-chloro-2-prop-2-ynylphenyl)indole.

Molecular Properties

Compound Name1-(5-chloro-2-prop-2-ynylphenyl)indole
PubChem CID159176862
Molecular FormulaC17H12ClN
Molecular Weight265.74 g/mol
Exact Mass265.07
IUPAC Name1-(5-chloro-2-prop-2-ynylphenyl)indole
SMILESC#CCc1ccc(Cl)cc1-n1ccc2ccccc21
InChIInChI=1S/C17H12ClN/c1-2-5-13-8-9-15(18)12-17(13)19-11-10-14-6-3-4-7-16(14)19/h1,3-4,6-12H,5H2
InChIKeySINHKNVYRWVMAB-UHFFFAOYSA-N
XLogP4.46
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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1-(4-chloro-3-fluorophenyl)indole
CID 91422915
1-(2-indol-1-ylphenyl)-2-methylpropan-2-ol
CID 70602665
CID 102409239
CID 102409239
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2-indol-1-yl-N-methylaniline
CID 162411052
1-[4-(chloromethyl)phenyl]indole
CID 13021305
4-indol-1-ylisoquinoline
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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-prop-2-ynylphenyl)indole?
The IUPAC name of 1-(5-chloro-2-prop-2-ynylphenyl)indole (CID 159176862) is 1-(5-chloro-2-prop-2-ynylphenyl)indole.
What is the SMILES notation for 1-(5-chloro-2-prop-2-ynylphenyl)indole?
The canonical SMILES for 1-(5-chloro-2-prop-2-ynylphenyl)indole is C#CCc1ccc(Cl)cc1-n1ccc2ccccc21.
What is the InChIKey of 1-(5-chloro-2-prop-2-ynylphenyl)indole?
The InChIKey is SINHKNVYRWVMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN/c1-2-5-13-8-9-15(18)12-17(13)19-11-10-14-6-3-4-7-16(14)19/h1,3-4,6-12H,5H2.
What are the key properties of 1-(5-chloro-2-prop-2-ynylphenyl)indole?
1-(5-chloro-2-prop-2-ynylphenyl)indole has a molecular weight of 265.74 g/mol, XLogP of 4.46, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-prop-2-ynylphenyl)indole is sourced from PubChem (CID 159176862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).