chloro 1H-indole-6-carboxylate

C9H6ClNO2 — CID 175606503

IUPACchloro 1H-indole-6-carboxylate
SMILESO=C(OCl)c1ccc2cc[nH]c2c1
InChIInChI=1S/C9H6ClNO2/c10-13-9(12)7-2-1-6-3-4-11-8(6)5-7/h1-5,11H
InChIKeyPMKAZDNNKGZMFO-UHFFFAOYSA-N
MW195.61 g/mol
LogP2.48
Rot. Bonds1

About chloro 1H-indole-6-carboxylate

chloro 1H-indole-6-carboxylate (PubChem CID 175606503) has the molecular formula C9H6ClNO2 and a molecular weight of 195.61 g/mol. Its IUPAC name is chloro 1H-indole-6-carboxylate.

Molecular Properties

Compound Namechloro 1H-indole-6-carboxylate
PubChem CID175606503
Molecular FormulaC9H6ClNO2
Molecular Weight195.61 g/mol
Exact Mass195.01
IUPAC Namechloro 1H-indole-6-carboxylate
SMILESO=C(OCl)c1ccc2cc[nH]c2c1
InChIInChI=1S/C9H6ClNO2/c10-13-9(12)7-2-1-6-3-4-11-8(6)5-7/h1-5,11H
InChIKeyPMKAZDNNKGZMFO-UHFFFAOYSA-N
XLogP2.48
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.61
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methanesulfonic acid;methyl 1H-indole-6-carboxylate
CID 174921301
ethane;1H-indole-6-carboxylic acid
CID 142472960
ethanesulfonic acid;methyl 1H-indole-6-carboxylate
CID 175802798
N-chloro-N-methyl-1H-indole-6-carboxamide
CID 156761567
methyl 4-(1H-indole-6-carbonylamino)benzoate
CID 46460139
methyl 1H-indole-5-carboxylate;pyridine
CID 175088239
hexyl 1H-indole-5-carboxylate
CID 90708672
1H-indol-6-yl hydrogen carbonate
CID 57316242
N-tert-butyl-1H-indole-6-carboxamide
CID 47299645
N-(cyclobutylmethyl)-1H-indole-6-carboxamide
CID 47190926
N-(azetidin-3-yl)-1H-indole-6-carboxamide
CID 66186513
1H-indol-6-ol;naphthalene-2-carboxylic acid
CID 159876966

Frequently Asked Questions

What is the IUPAC name of chloro 1H-indole-6-carboxylate?
The IUPAC name of chloro 1H-indole-6-carboxylate (CID 175606503) is chloro 1H-indole-6-carboxylate.
What is the SMILES notation for chloro 1H-indole-6-carboxylate?
The canonical SMILES for chloro 1H-indole-6-carboxylate is O=C(OCl)c1ccc2cc[nH]c2c1.
What is the InChIKey of chloro 1H-indole-6-carboxylate?
The InChIKey is PMKAZDNNKGZMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO2/c10-13-9(12)7-2-1-6-3-4-11-8(6)5-7/h1-5,11H.
What are the key properties of chloro 1H-indole-6-carboxylate?
chloro 1H-indole-6-carboxylate has a molecular weight of 195.61 g/mol, XLogP of 2.48, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chloro 1H-indole-6-carboxylate is sourced from PubChem (CID 175606503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).