chloro 1-methylindole-3-carboxylate

C10H8ClNO2 — CID 69132264

IUPACchloro 1-methylindole-3-carboxylate
SMILESCn1cc(C(=O)OCl)c2ccccc21
InChIInChI=1S/C10H8ClNO2/c1-12-6-8(10(13)14-11)7-4-2-3-5-9(7)12/h2-6H,1H3
InChIKeyNXCFTZWOOVWPIO-UHFFFAOYSA-N
MW209.63 g/mol
LogP2.49
Rot. Bonds1

About chloro 1-methylindole-3-carboxylate

chloro 1-methylindole-3-carboxylate (PubChem CID 69132264) has the molecular formula C10H8ClNO2 and a molecular weight of 209.63 g/mol. Its IUPAC name is chloro 1-methylindole-3-carboxylate.

Molecular Properties

Compound Namechloro 1-methylindole-3-carboxylate
PubChem CID69132264
Molecular FormulaC10H8ClNO2
Molecular Weight209.63 g/mol
Exact Mass209.02
IUPAC Namechloro 1-methylindole-3-carboxylate
SMILESCn1cc(C(=O)OCl)c2ccccc21
InChIInChI=1S/C10H8ClNO2/c1-12-6-8(10(13)14-11)7-4-2-3-5-9(7)12/h2-6H,1H3
InChIKeyNXCFTZWOOVWPIO-UHFFFAOYSA-N
XLogP2.49
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.63
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-methylindole-3-carbothioic S-acid
CID 116918837
[(2S)-1-amino-1-oxopropan-2-yl] 1-methylindole-3-carboxylate
CID 40518343
2-(1-methylindol-3-yl)-2-oxoacetamide
CID 594179
ethane;2-(1-methylindol-3-yl)-2-oxoacetic acid
CID 91016552
hexyl 1-methylindole-3-carboxylate
CID 135057842
[(1R)-2-amino-2-oxo-1-phenylethyl] 1-methylindole-3-carboxylate
CID 41471077
(3-methylquinoxalin-2-yl)methyl 1-methylindole-3-carboxylate
CID 39965742
3-methoxy-1-(1-methylindol-3-yl)propan-1-one
CID 174243239
(4-hydroxycyclohexyl)methyl 1-methylindole-3-carboxylate
CID 140552406
(3E)-N-hydroxy-1-methylindole-3-carboximidoyl chloride
CID 124674422
1-methyl-N-phenylindole-3-carboxamide
CID 9038340
N-ethyl-1-methylindole-3-carboxamide
CID 25348690

Frequently Asked Questions

What is the IUPAC name of chloro 1-methylindole-3-carboxylate?
The IUPAC name of chloro 1-methylindole-3-carboxylate (CID 69132264) is chloro 1-methylindole-3-carboxylate.
What is the SMILES notation for chloro 1-methylindole-3-carboxylate?
The canonical SMILES for chloro 1-methylindole-3-carboxylate is Cn1cc(C(=O)OCl)c2ccccc21.
What is the InChIKey of chloro 1-methylindole-3-carboxylate?
The InChIKey is NXCFTZWOOVWPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO2/c1-12-6-8(10(13)14-11)7-4-2-3-5-9(7)12/h2-6H,1H3.
What are the key properties of chloro 1-methylindole-3-carboxylate?
chloro 1-methylindole-3-carboxylate has a molecular weight of 209.63 g/mol, XLogP of 2.49, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for chloro 1-methylindole-3-carboxylate is sourced from PubChem (CID 69132264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).