2-[5-phenyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetaldehyde

C29H30N2O4S — CID 88933278

IUPAC2-[5-phenyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetaldehyde
SMILESCC(C)Oc1ccc(S(=O)(=O)N2CCC(c3cn(CC=O)c4ccc(-c5ccccc5)cc34)C2)cc1
InChIInChI=1S/C29H30N2O4S/c1-21(2)35-25-9-11-26(12-10-25)36(33,34)31-15-14-24(19-31)28-20-30(16-17-32)29-13-8-23(18-27(28)29)22-6-4-3-5-7-22/h3-13,17-18,20-21,24H,14-16,19H2,1-2H3
InChIKeyXKLGUMJPWTZFBU-UHFFFAOYSA-N
MW502.64 g/mol
LogP5.47
Rot. Bonds8

About 2-[5-phenyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetaldehyde

2-[5-phenyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetaldehyde (PubChem CID 88933278) has the molecular formula C29H30N2O4S and a molecular weight of 502.64 g/mol. Its IUPAC name is 2-[5-phenyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[5-phenyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetaldehyde
PubChem CID88933278
Molecular FormulaC29H30N2O4S
Molecular Weight502.64 g/mol
Exact Mass502.19
IUPAC Name2-[5-phenyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetaldehyde
SMILESCC(C)Oc1ccc(S(=O)(=O)N2CCC(c3cn(CC=O)c4ccc(-c5ccccc5)cc34)C2)cc1
InChIInChI=1S/C29H30N2O4S/c1-21(2)35-25-9-11-26(12-10-25)36(33,34)31-15-14-24(19-31)28-20-30(16-17-32)29-13-8-23(18-27(28)29)22-6-4-3-5-7-22/h3-13,17-18,20-21,24H,14-16,19H2,1-2H3
InChIKeyXKLGUMJPWTZFBU-UHFFFAOYSA-N
XLogP5.47
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.64
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[5-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetaldehyde
CID 88933179
2-[6-(3-methoxyphenyl)-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetaldehyde
CID 88933197
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-[3-[1-(3-fluoro-4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-1-yl]acetaldehyde
CID 88975363
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-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]methyl]pyrrolo[2,3-b]pyridin-1-yl]acetaldehyde
CID 88975347
2-[6-cyclopentyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-4,5-dihydroindol-1-yl]acetic acid
CID 163893926
2-[5-iodo-3-[1-(4-propan-2-yloxyphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]indol-1-yl]acetaldehyde
CID 88933251
2-[5-methoxy-3-[1-(4-propan-2-yloxycyclohexa-2,4-dien-1-yl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetic acid
CID 71102833

Frequently Asked Questions

What is the IUPAC name of 2-[5-phenyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetaldehyde?
The IUPAC name of 2-[5-phenyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetaldehyde (CID 88933278) is 2-[5-phenyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetaldehyde.
What is the SMILES notation for 2-[5-phenyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetaldehyde?
The canonical SMILES for 2-[5-phenyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetaldehyde is CC(C)Oc1ccc(S(=O)(=O)N2CCC(c3cn(CC=O)c4ccc(-c5ccccc5)cc34)C2)cc1.
What is the InChIKey of 2-[5-phenyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetaldehyde?
The InChIKey is XKLGUMJPWTZFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O4S/c1-21(2)35-25-9-11-26(12-10-25)36(33,34)31-15-14-24(19-31)28-20-30(16-17-32)29-13-8-23(18-27(28)29)22-6-4-3-5-7-22/h3-13,17-18,20-21,24H,14-16,19H2,1-2H3.
What are the key properties of 2-[5-phenyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetaldehyde?
2-[5-phenyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetaldehyde has a molecular weight of 502.64 g/mol, XLogP of 5.47, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-phenyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetaldehyde is sourced from PubChem (CID 88933278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).