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

C20H16ClNO3 — CID 86698747

IUPAC1-[4-(6-chloro-3-formyl-1H-indol-5-yl)phenyl]cyclobutane-1-carboxylic acid
SMILESO=Cc1c[nH]c2cc(Cl)c(-c3ccc(C4(C(=O)O)CCC4)cc3)cc12
InChIInChI=1S/C20H16ClNO3/c21-17-9-18-16(13(11-23)10-22-18)8-15(17)12-2-4-14(5-3-12)20(19(24)25)6-1-7-20/h2-5,8-11,22H,1,6-7H2,(H,24,25)
InChIKeyNKVBEDQEOSGEAF-UHFFFAOYSA-N
MW353.81 g/mol
LogP4.81
Rot. Bonds4

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

1-[4-(6-chloro-3-formyl-1H-indol-5-yl)phenyl]cyclobutane-1-carboxylic acid (PubChem CID 86698747) has the molecular formula C20H16ClNO3 and a molecular weight of 353.81 g/mol. Its IUPAC name is 1-[4-(6-chloro-3-formyl-1H-indol-5-yl)phenyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-(6-chloro-3-formyl-1H-indol-5-yl)phenyl]cyclobutane-1-carboxylic acid
PubChem CID86698747
Molecular FormulaC20H16ClNO3
Molecular Weight353.81 g/mol
Exact Mass353.08
IUPAC Name1-[4-(6-chloro-3-formyl-1H-indol-5-yl)phenyl]cyclobutane-1-carboxylic acid
SMILESO=Cc1c[nH]c2cc(Cl)c(-c3ccc(C4(C(=O)O)CCC4)cc3)cc12
InChIInChI=1S/C20H16ClNO3/c21-17-9-18-16(13(11-23)10-22-18)8-15(17)12-2-4-14(5-3-12)20(19(24)25)6-1-7-20/h2-5,8-11,22H,1,6-7H2,(H,24,25)
InChIKeyNKVBEDQEOSGEAF-UHFFFAOYSA-N
XLogP4.81
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.81
LogP ≤ 54.81
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

1-[4-(6-chloro-3-formyl-1H-indol-5-yl)phenyl]cyclopropane-1-carboxylic acid
CID 86698769
2-[4-(6-chloro-3-formyl-1H-indol-5-yl)phenyl]pyrrolidine-1-carboxylic acid
CID 141367656
6-chloro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-indole-3-carboxylic acid
CID 71767830
6-chloro-5-(4-pyrrolidin-2-ylphenyl)-1H-indole-3-carbaldehyde
CID 141367669
5-[4-[1-(hydroxymethyl)cyclobutyl]phenyl]-1H-indole-3-carbaldehyde
CID 141367620
3-formyl-5-[4-(1-hydroxycyclobutyl)phenyl]-1H-indole-6-carbonitrile
CID 86698598
6-cyano-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-indole-3-carboxylic acid;3-formyl-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-indole-6-carbonitrile
CID 157302924
1-(3-chloro-1H-indol-5-yl)cyclohexane-1-carboxylic acid
CID 117445308
6-chloro-5-(4-methylphenyl)-1H-indole-3-carboxylic acid
CID 86698689
6-chloro-5-[4-(1-hydroxycyclobutyl)-3-methoxyphenyl]-1H-indole-3-carboxylic acid
CID 71766241
6-chloro-5-[4-[(1R,2R)-2-hydroxycyclopentyl]oxyphenyl]-1H-indole-3-carboxylic acid
CID 86698669
5-chloro-6-hydroxy-1H-indole-3-carbaldehyde
CID 123762927

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-chloro-3-formyl-1H-indol-5-yl)phenyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[4-(6-chloro-3-formyl-1H-indol-5-yl)phenyl]cyclobutane-1-carboxylic acid (CID 86698747) is 1-[4-(6-chloro-3-formyl-1H-indol-5-yl)phenyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[4-(6-chloro-3-formyl-1H-indol-5-yl)phenyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[4-(6-chloro-3-formyl-1H-indol-5-yl)phenyl]cyclobutane-1-carboxylic acid is O=Cc1c[nH]c2cc(Cl)c(-c3ccc(C4(C(=O)O)CCC4)cc3)cc12.
What is the InChIKey of 1-[4-(6-chloro-3-formyl-1H-indol-5-yl)phenyl]cyclobutane-1-carboxylic acid?
The InChIKey is NKVBEDQEOSGEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClNO3/c21-17-9-18-16(13(11-23)10-22-18)8-15(17)12-2-4-14(5-3-12)20(19(24)25)6-1-7-20/h2-5,8-11,22H,1,6-7H2,(H,24,25).
What are the key properties of 1-[4-(6-chloro-3-formyl-1H-indol-5-yl)phenyl]cyclobutane-1-carboxylic acid?
1-[4-(6-chloro-3-formyl-1H-indol-5-yl)phenyl]cyclobutane-1-carboxylic acid has a molecular weight of 353.81 g/mol, XLogP of 4.81, 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]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 86698747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).