6-chloro-5-[4-(oxan-4-yl)phenyl]-1H-indole-3-carboxylic acid

C20H18ClNO3 — CID 71766097

IUPAC6-chloro-5-[4-(oxan-4-yl)phenyl]-1H-indole-3-carboxylic acid
SMILESO=C(O)c1c[nH]c2cc(Cl)c(-c3ccc(C4CCOCC4)cc3)cc12
InChIInChI=1S/C20H18ClNO3/c21-18-10-19-16(17(11-22-19)20(23)24)9-15(18)14-3-1-12(2-4-14)13-5-7-25-8-6-13/h1-4,9-11,13,22H,5-8H2,(H,23,24)
InChIKeyJJENQAOXTYKDLN-UHFFFAOYSA-N
MW355.82 g/mol
LogP5.08
Rot. Bonds3

About 6-chloro-5-[4-(oxan-4-yl)phenyl]-1H-indole-3-carboxylic acid

6-chloro-5-[4-(oxan-4-yl)phenyl]-1H-indole-3-carboxylic acid (PubChem CID 71766097) has the molecular formula C20H18ClNO3 and a molecular weight of 355.82 g/mol. Its IUPAC name is 6-chloro-5-[4-(oxan-4-yl)phenyl]-1H-indole-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-5-[4-(oxan-4-yl)phenyl]-1H-indole-3-carboxylic acid
PubChem CID71766097
Molecular FormulaC20H18ClNO3
Molecular Weight355.82 g/mol
Exact Mass355.10
IUPAC Name6-chloro-5-[4-(oxan-4-yl)phenyl]-1H-indole-3-carboxylic acid
SMILESO=C(O)c1c[nH]c2cc(Cl)c(-c3ccc(C4CCOCC4)cc3)cc12
InChIInChI=1S/C20H18ClNO3/c21-18-10-19-16(17(11-22-19)20(23)24)9-15(18)14-3-1-12(2-4-14)13-5-7-25-8-6-13/h1-4,9-11,13,22H,5-8H2,(H,23,24)
InChIKeyJJENQAOXTYKDLN-UHFFFAOYSA-N
XLogP5.08
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.82
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-[4-(oxan-4-yl)phenyl]-1H-indole-3-carboxylic acid?
The IUPAC name of 6-chloro-5-[4-(oxan-4-yl)phenyl]-1H-indole-3-carboxylic acid (CID 71766097) is 6-chloro-5-[4-(oxan-4-yl)phenyl]-1H-indole-3-carboxylic acid.
What is the SMILES notation for 6-chloro-5-[4-(oxan-4-yl)phenyl]-1H-indole-3-carboxylic acid?
The canonical SMILES for 6-chloro-5-[4-(oxan-4-yl)phenyl]-1H-indole-3-carboxylic acid is O=C(O)c1c[nH]c2cc(Cl)c(-c3ccc(C4CCOCC4)cc3)cc12.
What is the InChIKey of 6-chloro-5-[4-(oxan-4-yl)phenyl]-1H-indole-3-carboxylic acid?
The InChIKey is JJENQAOXTYKDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO3/c21-18-10-19-16(17(11-22-19)20(23)24)9-15(18)14-3-1-12(2-4-14)13-5-7-25-8-6-13/h1-4,9-11,13,22H,5-8H2,(H,23,24).
What are the key properties of 6-chloro-5-[4-(oxan-4-yl)phenyl]-1H-indole-3-carboxylic acid?
6-chloro-5-[4-(oxan-4-yl)phenyl]-1H-indole-3-carboxylic acid has a molecular weight of 355.82 g/mol, XLogP of 5.08, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-[4-(oxan-4-yl)phenyl]-1H-indole-3-carboxylic acid is sourced from PubChem (CID 71766097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).