(4-chloro-3-methyl-1H-indol-5-yl) hydrogen carbonate

C10H8ClNO3 — CID 122668432

IUPAC(4-chloro-3-methyl-1H-indol-5-yl) hydrogen carbonate
SMILESCc1c[nH]c2ccc(OC(=O)O)c(Cl)c12
InChIInChI=1S/C10H8ClNO3/c1-5-4-12-6-2-3-7(15-10(13)14)9(11)8(5)6/h2-4,12H,1H3,(H,13,14)
InChIKeyWLLKLTZJGLAXCJ-UHFFFAOYSA-N
MW225.63 g/mol
LogP3.19
Rot. Bonds1

About (4-chloro-3-methyl-1H-indol-5-yl) hydrogen carbonate

(4-chloro-3-methyl-1H-indol-5-yl) hydrogen carbonate (PubChem CID 122668432) has the molecular formula C10H8ClNO3 and a molecular weight of 225.63 g/mol. Its IUPAC name is (4-chloro-3-methyl-1H-indol-5-yl) hydrogen carbonate.

Molecular Properties

Compound Name(4-chloro-3-methyl-1H-indol-5-yl) hydrogen carbonate
PubChem CID122668432
Molecular FormulaC10H8ClNO3
Molecular Weight225.63 g/mol
Exact Mass225.02
IUPAC Name(4-chloro-3-methyl-1H-indol-5-yl) hydrogen carbonate
SMILESCc1c[nH]c2ccc(OC(=O)O)c(Cl)c12
InChIInChI=1S/C10H8ClNO3/c1-5-4-12-6-2-3-7(15-10(13)14)9(11)8(5)6/h2-4,12H,1H3,(H,13,14)
InChIKeyWLLKLTZJGLAXCJ-UHFFFAOYSA-N
XLogP3.19
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.63
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chloro-3-methyl-1H-indol-5-yl)acetic acid
CID 174764483
5-bromo-4-chloro-3-methyl-1H-indole
CID 58220952
2-(4-hydroxy-3-methyl-1H-indol-5-yl)-2-oxoacetic acid
CID 117311775
ethyl 3-methyl-1H-indole-4-carboxylate
CID 90251191
(5-chloro-3-pyridinyl) 3-methyl-1H-indole-4-carboxylate
CID 156907343
2-hydroxy-2-(4-methoxy-3-methyl-1H-indol-5-yl)acetic acid
CID 117341836
3-(4-methoxy-3-methyl-1H-indol-5-yl)propanoic acid
CID 96598099
2-(4-chloro-5-fluoro-1H-indol-3-yl)acetic acid
CID 118833328
4-(4-methoxy-3-methyl-1H-indol-5-yl)butanoic acid
CID 117370338
but-2-enedioic acid;2-(4-chloro-5-propan-2-yloxy-1H-indol-3-yl)ethanamine
CID 67621135
3-methyl-1H-indole-4-carboxylate
CID 51777087
ethyl 5-chloro-6-fluoro-4-oxo-1H-quinoline-3-carboxylate
CID 14519549

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-methyl-1H-indol-5-yl) hydrogen carbonate?
The IUPAC name of (4-chloro-3-methyl-1H-indol-5-yl) hydrogen carbonate (CID 122668432) is (4-chloro-3-methyl-1H-indol-5-yl) hydrogen carbonate.
What is the SMILES notation for (4-chloro-3-methyl-1H-indol-5-yl) hydrogen carbonate?
The canonical SMILES for (4-chloro-3-methyl-1H-indol-5-yl) hydrogen carbonate is Cc1c[nH]c2ccc(OC(=O)O)c(Cl)c12.
What is the InChIKey of (4-chloro-3-methyl-1H-indol-5-yl) hydrogen carbonate?
The InChIKey is WLLKLTZJGLAXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO3/c1-5-4-12-6-2-3-7(15-10(13)14)9(11)8(5)6/h2-4,12H,1H3,(H,13,14).
What are the key properties of (4-chloro-3-methyl-1H-indol-5-yl) hydrogen carbonate?
(4-chloro-3-methyl-1H-indol-5-yl) hydrogen carbonate has a molecular weight of 225.63 g/mol, XLogP of 3.19, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-methyl-1H-indol-5-yl) hydrogen carbonate is sourced from PubChem (CID 122668432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).