2-[6-(3-methoxyphenyl)-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-2,3-dihydroindol-1-yl]acetaldehyde

C30H34N2O5S — CID 88933196

IUPAC2-[6-(3-methoxyphenyl)-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-2,3-dihydroindol-1-yl]acetaldehyde
SMILESCOc1cccc(-c2ccc3c(c2)N(CC=O)CC3C2CCN(S(=O)(=O)c3ccc(OC(C)C)cc3)C2)c1
InChIInChI=1S/C30H34N2O5S/c1-21(2)37-25-8-10-27(11-9-25)38(34,35)32-14-13-24(19-32)29-20-31(15-16-33)30-18-23(7-12-28(29)30)22-5-4-6-26(17-22)36-3/h4-12,16-18,21,24,29H,13-15,19-20H2,1-3H3
InChIKeyWEUKHVWRCOKRFW-UHFFFAOYSA-N
MW534.68 g/mol
LogP4.96
Rot. Bonds9

About 2-[6-(3-methoxyphenyl)-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-2,3-dihydroindol-1-yl]acetaldehyde

2-[6-(3-methoxyphenyl)-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-2,3-dihydroindol-1-yl]acetaldehyde (PubChem CID 88933196) has the molecular formula C30H34N2O5S and a molecular weight of 534.68 g/mol. Its IUPAC name is 2-[6-(3-methoxyphenyl)-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-2,3-dihydroindol-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[6-(3-methoxyphenyl)-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-2,3-dihydroindol-1-yl]acetaldehyde
PubChem CID88933196
Molecular FormulaC30H34N2O5S
Molecular Weight534.68 g/mol
Exact Mass534.22
IUPAC Name2-[6-(3-methoxyphenyl)-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-2,3-dihydroindol-1-yl]acetaldehyde
SMILESCOc1cccc(-c2ccc3c(c2)N(CC=O)CC3C2CCN(S(=O)(=O)c3ccc(OC(C)C)cc3)C2)c1
InChIInChI=1S/C30H34N2O5S/c1-21(2)37-25-8-10-27(11-9-25)38(34,35)32-14-13-24(19-32)29-20-31(15-16-33)30-18-23(7-12-28(29)30)22-5-4-6-26(17-22)36-3/h4-12,16-18,21,24,29H,13-15,19-20H2,1-3H3
InChIKeyWEUKHVWRCOKRFW-UHFFFAOYSA-N
XLogP4.96
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.68
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(3-methoxyphenyl)-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-2,3-dihydroindol-1-yl]acetaldehyde?
The IUPAC name of 2-[6-(3-methoxyphenyl)-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-2,3-dihydroindol-1-yl]acetaldehyde (CID 88933196) is 2-[6-(3-methoxyphenyl)-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-2,3-dihydroindol-1-yl]acetaldehyde.
What is the SMILES notation for 2-[6-(3-methoxyphenyl)-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-2,3-dihydroindol-1-yl]acetaldehyde?
The canonical SMILES for 2-[6-(3-methoxyphenyl)-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-2,3-dihydroindol-1-yl]acetaldehyde is COc1cccc(-c2ccc3c(c2)N(CC=O)CC3C2CCN(S(=O)(=O)c3ccc(OC(C)C)cc3)C2)c1.
What is the InChIKey of 2-[6-(3-methoxyphenyl)-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-2,3-dihydroindol-1-yl]acetaldehyde?
The InChIKey is WEUKHVWRCOKRFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O5S/c1-21(2)37-25-8-10-27(11-9-25)38(34,35)32-14-13-24(19-32)29-20-31(15-16-33)30-18-23(7-12-28(29)30)22-5-4-6-26(17-22)36-3/h4-12,16-18,21,24,29H,13-15,19-20H2,1-3H3.
What are the key properties of 2-[6-(3-methoxyphenyl)-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-2,3-dihydroindol-1-yl]acetaldehyde?
2-[6-(3-methoxyphenyl)-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-2,3-dihydroindol-1-yl]acetaldehyde has a molecular weight of 534.68 g/mol, XLogP of 4.96, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3-methoxyphenyl)-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-2,3-dihydroindol-1-yl]acetaldehyde is sourced from PubChem (CID 88933196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).