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

C22H21ClN2O3 — CID 86698719

IUPAC5-[4-(1-acetylpiperidin-4-yl)phenyl]-6-chloro-1H-indole-3-carboxylic acid
SMILESCC(=O)N1CCC(c2ccc(-c3cc4c(C(=O)O)c[nH]c4cc3Cl)cc2)CC1
InChIInChI=1S/C22H21ClN2O3/c1-13(26)25-8-6-15(7-9-25)14-2-4-16(5-3-14)17-10-18-19(22(27)28)12-24-21(18)11-20(17)23/h2-5,10-12,15,24H,6-9H2,1H3,(H,27,28)
InChIKeyWYVWPQRHTVVMRB-UHFFFAOYSA-N
MW396.87 g/mol
LogP4.91
Rot. Bonds3

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

5-[4-(1-acetylpiperidin-4-yl)phenyl]-6-chloro-1H-indole-3-carboxylic acid (PubChem CID 86698719) has the molecular formula C22H21ClN2O3 and a molecular weight of 396.87 g/mol. Its IUPAC name is 5-[4-(1-acetylpiperidin-4-yl)phenyl]-6-chloro-1H-indole-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-(1-acetylpiperidin-4-yl)phenyl]-6-chloro-1H-indole-3-carboxylic acid
PubChem CID86698719
Molecular FormulaC22H21ClN2O3
Molecular Weight396.87 g/mol
Exact Mass396.12
IUPAC Name5-[4-(1-acetylpiperidin-4-yl)phenyl]-6-chloro-1H-indole-3-carboxylic acid
SMILESCC(=O)N1CCC(c2ccc(-c3cc4c(C(=O)O)c[nH]c4cc3Cl)cc2)CC1
InChIInChI=1S/C22H21ClN2O3/c1-13(26)25-8-6-15(7-9-25)14-2-4-16(5-3-14)17-10-18-19(22(27)28)12-24-21(18)11-20(17)23/h2-5,10-12,15,24H,6-9H2,1H3,(H,27,28)
InChIKeyWYVWPQRHTVVMRB-UHFFFAOYSA-N
XLogP4.91
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.87
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(1-acetylpiperidin-4-yl)phenyl]-6-chloro-1H-indole-3-carboxylic acid?
The IUPAC name of 5-[4-(1-acetylpiperidin-4-yl)phenyl]-6-chloro-1H-indole-3-carboxylic acid (CID 86698719) is 5-[4-(1-acetylpiperidin-4-yl)phenyl]-6-chloro-1H-indole-3-carboxylic acid.
What is the SMILES notation for 5-[4-(1-acetylpiperidin-4-yl)phenyl]-6-chloro-1H-indole-3-carboxylic acid?
The canonical SMILES for 5-[4-(1-acetylpiperidin-4-yl)phenyl]-6-chloro-1H-indole-3-carboxylic acid is CC(=O)N1CCC(c2ccc(-c3cc4c(C(=O)O)c[nH]c4cc3Cl)cc2)CC1.
What is the InChIKey of 5-[4-(1-acetylpiperidin-4-yl)phenyl]-6-chloro-1H-indole-3-carboxylic acid?
The InChIKey is WYVWPQRHTVVMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O3/c1-13(26)25-8-6-15(7-9-25)14-2-4-16(5-3-14)17-10-18-19(22(27)28)12-24-21(18)11-20(17)23/h2-5,10-12,15,24H,6-9H2,1H3,(H,27,28).
What are the key properties of 5-[4-(1-acetylpiperidin-4-yl)phenyl]-6-chloro-1H-indole-3-carboxylic acid?
5-[4-(1-acetylpiperidin-4-yl)phenyl]-6-chloro-1H-indole-3-carboxylic acid has a molecular weight of 396.87 g/mol, XLogP of 4.91, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1-acetylpiperidin-4-yl)phenyl]-6-chloro-1H-indole-3-carboxylic acid is sourced from PubChem (CID 86698719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).