1-[4-(6-chloro-3-formyl-1H-indol-5-yl)phenyl]cyclopropane-1-carboxylic acid

C19H14ClNO3 — CID 86698769

IUPAC1-[4-(6-chloro-3-formyl-1H-indol-5-yl)phenyl]cyclopropane-1-carboxylic acid
SMILESO=Cc1c[nH]c2cc(Cl)c(-c3ccc(C4(C(=O)O)CC4)cc3)cc12
InChIInChI=1S/C19H14ClNO3/c20-16-8-17-15(12(10-22)9-21-17)7-14(16)11-1-3-13(4-2-11)19(5-6-19)18(23)24/h1-4,7-10,21H,5-6H2,(H,23,24)
InChIKeyDUIGLKJFLAKOFG-UHFFFAOYSA-N
MW339.78 g/mol
LogP4.42
Rot. Bonds4

About 1-[4-(6-chloro-3-formyl-1H-indol-5-yl)phenyl]cyclopropane-1-carboxylic acid

1-[4-(6-chloro-3-formyl-1H-indol-5-yl)phenyl]cyclopropane-1-carboxylic acid (PubChem CID 86698769) has the molecular formula C19H14ClNO3 and a molecular weight of 339.78 g/mol. Its IUPAC name is 1-[4-(6-chloro-3-formyl-1H-indol-5-yl)phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-(6-chloro-3-formyl-1H-indol-5-yl)phenyl]cyclopropane-1-carboxylic acid
PubChem CID86698769
Molecular FormulaC19H14ClNO3
Molecular Weight339.78 g/mol
Exact Mass339.07
IUPAC Name1-[4-(6-chloro-3-formyl-1H-indol-5-yl)phenyl]cyclopropane-1-carboxylic acid
SMILESO=Cc1c[nH]c2cc(Cl)c(-c3ccc(C4(C(=O)O)CC4)cc3)cc12
InChIInChI=1S/C19H14ClNO3/c20-16-8-17-15(12(10-22)9-21-17)7-14(16)11-1-3-13(4-2-11)19(5-6-19)18(23)24/h1-4,7-10,21H,5-6H2,(H,23,24)
InChIKeyDUIGLKJFLAKOFG-UHFFFAOYSA-N
XLogP4.42
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.78
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

PF-06409577
CID 71748255
6-chloro-5-(2'-hydroxybiphenyl-4-yl)-1H-indole-3-carboxylic acid
CID 71765955
6-Chloro-5-[4-(hydroxymethyl)phenyl]-1H-indole-3-carboxylic acid
CID 86698571
6-chloro-5-{4-[2-(morpholin-4-yl)-2-oxoethyl]phenyl}-1H-indole-3-carboxylic acid
CID 86698746
6-chloro-5-[4-(oxan-2-yl)phenyl]-1H-indole-3-carboxylic acid
CID 89837093
6-chloro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-indole-3-carboxylic acid
CID 71767830
6-chloro-1H-indole-3-carboxylic acid
CID 18453235
6-chloro-5-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-1H-indole-3-carboxylic acid
CID 71765803
6-chloro-5-{4-[1-(methylsulfonyl)azetidin-2-yl]phenyl}-1H-indole-3-carboxylic acid
CID 71765952
6-Chloro-5-(4-(1-(hydroxymethyl)cyclobutyl)phenyl)-1h-indole-3-carboxylic acid
CID 71765956
6-Chloro-5-[4-[3-(hydroxymethyl)-3-oxetanyl]phenyl]-1h-indole-3-carboxylic acid
CID 71766095
6-Chloro-5-[4-(tetrahydro-2H-pyran-4-yl)phenyl]-1H-indole-3-carboxylic acid
CID 71766097

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-chloro-3-formyl-1H-indol-5-yl)phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-(6-chloro-3-formyl-1H-indol-5-yl)phenyl]cyclopropane-1-carboxylic acid (CID 86698769) is 1-[4-(6-chloro-3-formyl-1H-indol-5-yl)phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-(6-chloro-3-formyl-1H-indol-5-yl)phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-(6-chloro-3-formyl-1H-indol-5-yl)phenyl]cyclopropane-1-carboxylic acid is O=Cc1c[nH]c2cc(Cl)c(-c3ccc(C4(C(=O)O)CC4)cc3)cc12.
What is the InChIKey of 1-[4-(6-chloro-3-formyl-1H-indol-5-yl)phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is DUIGLKJFLAKOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClNO3/c20-16-8-17-15(12(10-22)9-21-17)7-14(16)11-1-3-13(4-2-11)19(5-6-19)18(23)24/h1-4,7-10,21H,5-6H2,(H,23,24).
What are the key properties of 1-[4-(6-chloro-3-formyl-1H-indol-5-yl)phenyl]cyclopropane-1-carboxylic acid?
1-[4-(6-chloro-3-formyl-1H-indol-5-yl)phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 339.78 g/mol, XLogP of 4.42, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-chloro-3-formyl-1H-indol-5-yl)phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 86698769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).