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

C30H32N2O5S — CID 88933197

IUPAC2-[6-(3-methoxyphenyl)-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetaldehyde
SMILESCOc1cccc(-c2ccc3c(C4CCN(S(=O)(=O)c5ccc(OC(C)C)cc5)C4)cn(CC=O)c3c2)c1
InChIInChI=1S/C30H32N2O5S/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/h4-12,16-18,20-21,24H,13-15,19H2,1-3H3
InChIKeyXVIJKTQNGSIKGQ-UHFFFAOYSA-N
MW532.66 g/mol
LogP5.48
Rot. Bonds9

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

2-[6-(3-methoxyphenyl)-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetaldehyde (PubChem CID 88933197) has the molecular formula C30H32N2O5S and a molecular weight of 532.66 g/mol. Its IUPAC name is 2-[6-(3-methoxyphenyl)-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[6-(3-methoxyphenyl)-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetaldehyde
PubChem CID88933197
Molecular FormulaC30H32N2O5S
Molecular Weight532.66 g/mol
Exact Mass532.20
IUPAC Name2-[6-(3-methoxyphenyl)-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetaldehyde
SMILESCOc1cccc(-c2ccc3c(C4CCN(S(=O)(=O)c5ccc(OC(C)C)cc5)C4)cn(CC=O)c3c2)c1
InChIInChI=1S/C30H32N2O5S/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/h4-12,16-18,20-21,24H,13-15,19H2,1-3H3
InChIKeyXVIJKTQNGSIKGQ-UHFFFAOYSA-N
XLogP5.48
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.66
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[5-phenyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetaldehyde
CID 88933278
2-[5-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetaldehyde
CID 88933179
2-[7-chloro-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetaldehyde
CID 88933218
2-[6-(furan-3-ylmethoxy)-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetaldehyde
CID 88933263
2-[6-methoxy-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-3-yl]pyrrolo[2,3-b]pyridin-1-yl]acetaldehyde
CID 88975297
2-[6-ethoxycarbonyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetic acid
CID 70640245
2-[6-morpholin-4-yl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetic acid;hydrochloride
CID 157185929
2-[3-[1-(3-fluoro-4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-1-yl]acetaldehyde
CID 88975363
2-[3-[[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]methyl]pyrrolo[2,3-b]pyridin-1-yl]acetaldehyde
CID 88975347
2-[3-[1-(4-propan-2-ylsulfanylphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-c]pyridin-1-yl]acetaldehyde
CID 89008322
2-[5-methoxy-3-[1-(4-propan-2-yloxycyclohexa-2,4-dien-1-yl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetic acid
CID 71102833
2-[6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]oxypyrrolo[2,3-b]pyridin-1-yl]acetaldehyde
CID 88975359

Frequently Asked Questions

What is the IUPAC name of 2-[6-(3-methoxyphenyl)-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetaldehyde?
The IUPAC name of 2-[6-(3-methoxyphenyl)-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetaldehyde (CID 88933197) is 2-[6-(3-methoxyphenyl)-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetaldehyde.
What is the SMILES notation for 2-[6-(3-methoxyphenyl)-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetaldehyde?
The canonical SMILES for 2-[6-(3-methoxyphenyl)-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetaldehyde is COc1cccc(-c2ccc3c(C4CCN(S(=O)(=O)c5ccc(OC(C)C)cc5)C4)cn(CC=O)c3c2)c1.
What is the InChIKey of 2-[6-(3-methoxyphenyl)-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetaldehyde?
The InChIKey is XVIJKTQNGSIKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O5S/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/h4-12,16-18,20-21,24H,13-15,19H2,1-3H3.
What are the key properties of 2-[6-(3-methoxyphenyl)-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetaldehyde?
2-[6-(3-methoxyphenyl)-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetaldehyde has a molecular weight of 532.66 g/mol, XLogP of 5.48, 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]indol-1-yl]acetaldehyde is sourced from PubChem (CID 88933197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).