4-(3-iodo-1-methylindol-2-yl)-2-methylbut-3-yn-2-ol

C14H14INO — CID 12839095

IUPAC4-(3-iodo-1-methylindol-2-yl)-2-methylbut-3-yn-2-ol
SMILESCn1c(C#CC(C)(C)O)c(I)c2ccccc21
InChIInChI=1S/C14H14INO/c1-14(2,17)9-8-12-13(15)10-6-4-5-7-11(10)16(12)3/h4-7,17H,1-3H3
InChIKeyFSCSFRMBMXOAQU-UHFFFAOYSA-N
MW339.18 g/mol
LogP2.91
Rot. Bonds

About 4-(3-iodo-1-methylindol-2-yl)-2-methylbut-3-yn-2-ol

4-(3-iodo-1-methylindol-2-yl)-2-methylbut-3-yn-2-ol (PubChem CID 12839095) has the molecular formula C14H14INO and a molecular weight of 339.18 g/mol. Its IUPAC name is 4-(3-iodo-1-methylindol-2-yl)-2-methylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-(3-iodo-1-methylindol-2-yl)-2-methylbut-3-yn-2-ol
PubChem CID12839095
Molecular FormulaC14H14INO
Molecular Weight339.18 g/mol
Exact Mass339.01
IUPAC Name4-(3-iodo-1-methylindol-2-yl)-2-methylbut-3-yn-2-ol
SMILESCn1c(C#CC(C)(C)O)c(I)c2ccccc21
InChIInChI=1S/C14H14INO/c1-14(2,17)9-8-12-13(15)10-6-4-5-7-11(10)16(12)3/h4-7,17H,1-3H3
InChIKeyFSCSFRMBMXOAQU-UHFFFAOYSA-N
XLogP2.91
TPSA25.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.18
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3-diiodo-1-methylindole
CID 10762499
3-iodo-1,2-dimethylindole
CID 19093282
3-iodo-1-methyl-2-(trifluoromethyl)indole
CID 165178888
3-iodo-1-methyl-2-methylsulfanylindole
CID 125490315
1-(3-iodo-1-methylindol-2-yl)-2-methylbuta-2,3-dien-1-ol
CID 102430889
ethane;bis(9-methylcarbazole)
CID 159710949
ethane;9-methylcarbazole;triphenylene
CID 142356751
3-tert-butylsulfanyl-1-methyl-2-phenylindole
CID 14938449
9-methyl-1-prop-1-en-2-ylcarbazole
CID 142568920
2-iodo-1-methyl-3-phenylindole
CID 76846489
dimethyl 2-acetyloxy-2-(2-cyano-1-methylindol-3-yl)propanedioate
CID 72722526
1-(2-tert-butyl-1-methylindol-3-yl)ethanone
CID 101348045

Frequently Asked Questions

What is the IUPAC name of 4-(3-iodo-1-methylindol-2-yl)-2-methylbut-3-yn-2-ol?
The IUPAC name of 4-(3-iodo-1-methylindol-2-yl)-2-methylbut-3-yn-2-ol (CID 12839095) is 4-(3-iodo-1-methylindol-2-yl)-2-methylbut-3-yn-2-ol.
What is the SMILES notation for 4-(3-iodo-1-methylindol-2-yl)-2-methylbut-3-yn-2-ol?
The canonical SMILES for 4-(3-iodo-1-methylindol-2-yl)-2-methylbut-3-yn-2-ol is Cn1c(C#CC(C)(C)O)c(I)c2ccccc21.
What is the InChIKey of 4-(3-iodo-1-methylindol-2-yl)-2-methylbut-3-yn-2-ol?
The InChIKey is FSCSFRMBMXOAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14INO/c1-14(2,17)9-8-12-13(15)10-6-4-5-7-11(10)16(12)3/h4-7,17H,1-3H3.
What are the key properties of 4-(3-iodo-1-methylindol-2-yl)-2-methylbut-3-yn-2-ol?
4-(3-iodo-1-methylindol-2-yl)-2-methylbut-3-yn-2-ol has a molecular weight of 339.18 g/mol, XLogP of 2.91, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-iodo-1-methylindol-2-yl)-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 12839095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).