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

C48H42Cl4N4O6S — CID 90758303

About 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

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 (PubChem CID 90758303) has the molecular formula C48H42Cl4N4O6S and a molecular weight of 944.76 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 90758303
• Molecular Formula: C48H42Cl4N4O6S
• Molecular Weight: 944.76 g/mol
• Exact Mass: 942.16
• IUPAC Name: 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
• SMILES: Cn1ccc2cc(-c3cc(Sc4cc(-c5ccc6c(ccn6C)c5)c(C=CC(=O)N5CCC(C(=O)O)CC5)c(Cl)c4Cl)c(Cl)c(Cl)c3C=CC(=O)N3CCC(C(=O)O)CC3)ccc21
• InChI: InChI=1S/C48H42Cl4N4O6S/c1-53-17-11-31-23-29(3-7-37(31)53)35-25-39(45(51)43(49)33(35)5-9-41(57)55-19-13-27(14-20-55)47(59)60)63-40-26-36(30-4-8-38-32(24-30)12-18-54(38)2)34(44(50)46(40)52)6-10-42(58)56-21-15-28(16-22-56)48(61)62/h3-12,17-18,23-28H,13-16,19-22H2,1-2H3,(H,59,60)(H,61,62)
• InChIKey: GXHPQMKIRAFMIZ-UHFFFAOYSA-N
• XLogP: 11.44
• TPSA: 125.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	944.76
LogP ≤ 5	11.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cn1ccc2cc(-c3cc(Sc4cc(-c5ccc6c(ccn6C)c5)c(C=CC(=O)N5CCC(C(=O)O)CC5)c(Cl)c4Cl)c(Cl)c(Cl)c3C=CC(=O)N3CCC(C(=O)O)CC3)ccc21.

What is the InChIKey of 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?

The InChIKey is GXHPQMKIRAFMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H42Cl4N4O6S/c1-53-17-11-31-23-29(3-7-37(31)53)35-25-39(45(51)43(49)33(35)5-9-41(57)55-19-13-27(14-20-55)47(59)60)63-40-26-36(30-4-8-38-32(24-30)12-18-54(38)2)34(44(50)46(40)52)6-10-42(58)56-21-15-28(16-22-56)48(61)62/h3-12,17-18,23-28H,13-16,19-22H2,1-2H3,(H,59,60)(H,61,62).

What are the key properties of 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?

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 has a molecular weight of 944.76 g/mol, XLogP of 11.44, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 90758303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).