1-[3-[2,3-dichloro-6-(1-methylindol-5-yl)phenyl]prop-2-enoyl]piperidine-4-carboxylic acid

C24H22Cl2N2O3 — CID 91487045

IUPAC1-[3-[2,3-dichloro-6-(1-methylindol-5-yl)phenyl]prop-2-enoyl]piperidine-4-carboxylic acid
SMILESCn1ccc2cc(-c3ccc(Cl)c(Cl)c3C=CC(=O)N3CCC(C(=O)O)CC3)ccc21
InChIInChI=1S/C24H22Cl2N2O3/c1-27-11-8-17-14-16(2-6-21(17)27)18-3-5-20(25)23(26)19(18)4-7-22(29)28-12-9-15(10-13-28)24(30)31/h2-8,11,14-15H,9-10,12-13H2,1H3,(H,30,31)
InChIKeyYLEAFZCPNLYHCC-UHFFFAOYSA-N
MW457.36 g/mol
LogP5.49
Rot. Bonds4

About 1-[3-[2,3-dichloro-6-(1-methylindol-5-yl)phenyl]prop-2-enoyl]piperidine-4-carboxylic acid

1-[3-[2,3-dichloro-6-(1-methylindol-5-yl)phenyl]prop-2-enoyl]piperidine-4-carboxylic acid (PubChem CID 91487045) has the molecular formula C24H22Cl2N2O3 and a molecular weight of 457.36 g/mol. Its IUPAC name is 1-[3-[2,3-dichloro-6-(1-methylindol-5-yl)phenyl]prop-2-enoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-[2,3-dichloro-6-(1-methylindol-5-yl)phenyl]prop-2-enoyl]piperidine-4-carboxylic acid
PubChem CID91487045
Molecular FormulaC24H22Cl2N2O3
Molecular Weight457.36 g/mol
Exact Mass456.10
IUPAC Name1-[3-[2,3-dichloro-6-(1-methylindol-5-yl)phenyl]prop-2-enoyl]piperidine-4-carboxylic acid
SMILESCn1ccc2cc(-c3ccc(Cl)c(Cl)c3C=CC(=O)N3CCC(C(=O)O)CC3)ccc21
InChIInChI=1S/C24H22Cl2N2O3/c1-27-11-8-17-14-16(2-6-21(17)27)18-3-5-20(25)23(26)19(18)4-7-22(29)28-12-9-15(10-13-28)24(30)31/h2-8,11,14-15H,9-10,12-13H2,1H3,(H,30,31)
InChIKeyYLEAFZCPNLYHCC-UHFFFAOYSA-N
XLogP5.49
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.36
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[3-[2,3-dichloro-6-(1-methylindol-5-yl)phenyl]prop-2-enoyl]piperidine-4-carboxylic acid with MolForge

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Related Compounds

ethyl 1-[(E)-3-[2,3-dichloro-6-(1-methylindol-5-yl)phenyl]prop-2-enoyl]piperidine-4-carboxylate
CID 173202765
1-[3-[4-[4-[3-(4-carboxypiperidin-1-yl)-3-oxoprop-1-enyl]-2,3-dichloro-5-(1-methylindol-5-yl)phenyl]sulfanyl-2,3-dichloro-6-(1-methylindol-5-yl)phenyl]prop-2-enoyl]piperidine-4-carboxylic acid
CID 90758303
1-[3-[3,4-dichloro-2-[(E)-3-(4-hydroxypiperidin-1-yl)-3-oxoprop-1-enyl]phenyl]phenyl]piperidine-4-carboxylic acid
CID 173225871
1-[3-[5-[5-[3-(4-carboxypiperidin-1-yl)phenyl]-2,3-dichloro-4-[(E)-3-(4-hydroxypiperidin-1-yl)-3-oxoprop-1-enyl]phenyl]sulfanyl-3,4-dichloro-2-[(E)-3-(4-hydroxypiperidin-1-yl)-3-oxoprop-1-enyl]phenyl]phenyl]piperidine-4-carboxylic acid
CID 87973604
1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 43238979
1-[3-(2,4-dimethylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 74871766
1-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 43091920
1-[3-(2,6-dichlorophenyl)prop-2-enoyl]azetidine-3-carboxylic acid
CID 77034589
1-[3-[2,3-difluoro-6-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]piperidine-4-carboxylic acid
CID 91349356
1-[3-(2,6-dichlorophenyl)prop-2-enoyl]-N,N-dimethylpiperidine-4-carboxamide
CID 78779450
(E)-1-(4-benzoylpiperidin-1-yl)-3-(2,6-dichlorophenyl)prop-2-en-1-one
CID 41309388
1-[(E)-3-(2-chlorophenyl)but-2-enoyl]piperidine-4-carboxylic acid
CID 132984174

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2,3-dichloro-6-(1-methylindol-5-yl)phenyl]prop-2-enoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[3-[2,3-dichloro-6-(1-methylindol-5-yl)phenyl]prop-2-enoyl]piperidine-4-carboxylic acid (CID 91487045) is 1-[3-[2,3-dichloro-6-(1-methylindol-5-yl)phenyl]prop-2-enoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-[2,3-dichloro-6-(1-methylindol-5-yl)phenyl]prop-2-enoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-[2,3-dichloro-6-(1-methylindol-5-yl)phenyl]prop-2-enoyl]piperidine-4-carboxylic acid is Cn1ccc2cc(-c3ccc(Cl)c(Cl)c3C=CC(=O)N3CCC(C(=O)O)CC3)ccc21.
What is the InChIKey of 1-[3-[2,3-dichloro-6-(1-methylindol-5-yl)phenyl]prop-2-enoyl]piperidine-4-carboxylic acid?
The InChIKey is YLEAFZCPNLYHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N2O3/c1-27-11-8-17-14-16(2-6-21(17)27)18-3-5-20(25)23(26)19(18)4-7-22(29)28-12-9-15(10-13-28)24(30)31/h2-8,11,14-15H,9-10,12-13H2,1H3,(H,30,31).
What are the key properties of 1-[3-[2,3-dichloro-6-(1-methylindol-5-yl)phenyl]prop-2-enoyl]piperidine-4-carboxylic acid?
1-[3-[2,3-dichloro-6-(1-methylindol-5-yl)phenyl]prop-2-enoyl]piperidine-4-carboxylic acid has a molecular weight of 457.36 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2,3-dichloro-6-(1-methylindol-5-yl)phenyl]prop-2-enoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 91487045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).