[1-[3-(5-formyl-6-methoxy-2,3-dihydroindol-1-yl)-3-oxopropyl]piperidin-4-yl] N-[2-(3-chloro-4-hydroxyphenyl)phenyl]carbamate

C31H32ClN3O6 — CID 122596864

About [1-[3-(5-formyl-6-methoxy-2,3-dihydroindol-1-yl)-3-oxopropyl]piperidin-4-yl] N-[2-(3-chloro-4-hydroxyphenyl)phenyl]carbamate

[1-[3-(5-formyl-6-methoxy-2,3-dihydroindol-1-yl)-3-oxopropyl]piperidin-4-yl] N-[2-(3-chloro-4-hydroxyphenyl)phenyl]carbamate (PubChem CID 122596864) has the molecular formula C31H32ClN3O6 and a molecular weight of 578.07 g/mol. Its IUPAC name is [1-[3-(5-formyl-6-methoxy-2,3-dihydroindol-1-yl)-3-oxopropyl]piperidin-4-yl] N-[2-(3-chloro-4-hydroxyphenyl)phenyl]carbamate.

Molecular Properties

• Compound Name: [1-[3-(5-formyl-6-methoxy-2,3-dihydroindol-1-yl)-3-oxopropyl]piperidin-4-yl] N-[2-(3-chloro-4-hydroxyphenyl)phenyl]carbamate
• PubChem CID: 122596864
• Molecular Formula: C31H32ClN3O6
• Molecular Weight: 578.07 g/mol
• Exact Mass: 577.20
• IUPAC Name: [1-[3-(5-formyl-6-methoxy-2,3-dihydroindol-1-yl)-3-oxopropyl]piperidin-4-yl] N-[2-(3-chloro-4-hydroxyphenyl)phenyl]carbamate
• SMILES: COc1cc2c(cc1C=O)CCN2C(=O)CCN1CCC(OC(=O)Nc2ccccc2-c2ccc(O)c(Cl)c2)CC1
• InChI: InChI=1S/C31H32ClN3O6/c1-40-29-18-27-21(16-22(29)19-36)8-15-35(27)30(38)11-14-34-12-9-23(10-13-34)41-31(39)33-26-5-3-2-4-24(26)20-6-7-28(37)25(32)17-20/h2-7,16-19,23,37H,8-15H2,1H3,(H,33,39)
• InChIKey: YYFLSDVWHYXNRY-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 108.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.07
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[3-(5-formyl-6-methoxy-2,3-dihydroindol-1-yl)-3-oxopropyl]piperidin-4-yl] N-[2-(3-chloro-4-hydroxyphenyl)phenyl]carbamate?

The IUPAC name of [1-[3-(5-formyl-6-methoxy-2,3-dihydroindol-1-yl)-3-oxopropyl]piperidin-4-yl] N-[2-(3-chloro-4-hydroxyphenyl)phenyl]carbamate (CID 122596864) is [1-[3-(5-formyl-6-methoxy-2,3-dihydroindol-1-yl)-3-oxopropyl]piperidin-4-yl] N-[2-(3-chloro-4-hydroxyphenyl)phenyl]carbamate.

What is the SMILES notation for [1-[3-(5-formyl-6-methoxy-2,3-dihydroindol-1-yl)-3-oxopropyl]piperidin-4-yl] N-[2-(3-chloro-4-hydroxyphenyl)phenyl]carbamate?

The canonical SMILES for [1-[3-(5-formyl-6-methoxy-2,3-dihydroindol-1-yl)-3-oxopropyl]piperidin-4-yl] N-[2-(3-chloro-4-hydroxyphenyl)phenyl]carbamate is COc1cc2c(cc1C=O)CCN2C(=O)CCN1CCC(OC(=O)Nc2ccccc2-c2ccc(O)c(Cl)c2)CC1.

What is the InChIKey of [1-[3-(5-formyl-6-methoxy-2,3-dihydroindol-1-yl)-3-oxopropyl]piperidin-4-yl] N-[2-(3-chloro-4-hydroxyphenyl)phenyl]carbamate?

The InChIKey is YYFLSDVWHYXNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClN3O6/c1-40-29-18-27-21(16-22(29)19-36)8-15-35(27)30(38)11-14-34-12-9-23(10-13-34)41-31(39)33-26-5-3-2-4-24(26)20-6-7-28(37)25(32)17-20/h2-7,16-19,23,37H,8-15H2,1H3,(H,33,39).

What are the key properties of [1-[3-(5-formyl-6-methoxy-2,3-dihydroindol-1-yl)-3-oxopropyl]piperidin-4-yl] N-[2-(3-chloro-4-hydroxyphenyl)phenyl]carbamate?

[1-[3-(5-formyl-6-methoxy-2,3-dihydroindol-1-yl)-3-oxopropyl]piperidin-4-yl] N-[2-(3-chloro-4-hydroxyphenyl)phenyl]carbamate has a molecular weight of 578.07 g/mol, XLogP of 5.53, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-(5-formyl-6-methoxy-2,3-dihydroindol-1-yl)-3-oxopropyl]piperidin-4-yl] N-[2-(3-chloro-4-hydroxyphenyl)phenyl]carbamate is sourced from PubChem (CID 122596864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).