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

C24H28N2O4S — CID 88933179

IUPAC2-[5-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetaldehyde
SMILESCc1ccc2c(c1)c(C1CCN(S(=O)(=O)c3ccc(OC(C)C)cc3)C1)cn2CC=O
InChIInChI=1S/C24H28N2O4S/c1-17(2)30-20-5-7-21(8-6-20)31(28,29)26-11-10-19(15-26)23-16-25(12-13-27)24-9-4-18(3)14-22(23)24/h4-9,13-14,16-17,19H,10-12,15H2,1-3H3
InChIKeyYNBYMLKQQQLISP-UHFFFAOYSA-N
MW440.57 g/mol
LogP4.11
Rot. Bonds7

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

2-[5-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetaldehyde (PubChem CID 88933179) has the molecular formula C24H28N2O4S and a molecular weight of 440.57 g/mol. Its IUPAC name is 2-[5-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[5-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetaldehyde
PubChem CID88933179
Molecular FormulaC24H28N2O4S
Molecular Weight440.57 g/mol
Exact Mass440.18
IUPAC Name2-[5-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetaldehyde
SMILESCc1ccc2c(c1)c(C1CCN(S(=O)(=O)c3ccc(OC(C)C)cc3)C1)cn2CC=O
InChIInChI=1S/C24H28N2O4S/c1-17(2)30-20-5-7-21(8-6-20)31(28,29)26-11-10-19(15-26)23-16-25(12-13-27)24-9-4-18(3)14-22(23)24/h4-9,13-14,16-17,19H,10-12,15H2,1-3H3
InChIKeyYNBYMLKQQQLISP-UHFFFAOYSA-N
XLogP4.11
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 54.11
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-phenyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetaldehyde
CID 88933278
2-[7-chloro-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetaldehyde
CID 88933218
2-[6-(3-methoxyphenyl)-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetaldehyde
CID 88933197
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-[5-iodo-3-[1-(4-propan-2-yloxyphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]indol-1-yl]acetaldehyde
CID 88933251
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-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]oxypyrrolo[2,3-b]pyridin-1-yl]acetaldehyde
CID 88975359
[6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methanesulfonic acid
CID 58130160

Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetaldehyde?
The IUPAC name of 2-[5-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetaldehyde (CID 88933179) is 2-[5-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetaldehyde.
What is the SMILES notation for 2-[5-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetaldehyde?
The canonical SMILES for 2-[5-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetaldehyde is Cc1ccc2c(c1)c(C1CCN(S(=O)(=O)c3ccc(OC(C)C)cc3)C1)cn2CC=O.
What is the InChIKey of 2-[5-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetaldehyde?
The InChIKey is YNBYMLKQQQLISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4S/c1-17(2)30-20-5-7-21(8-6-20)31(28,29)26-11-10-19(15-26)23-16-25(12-13-27)24-9-4-18(3)14-22(23)24/h4-9,13-14,16-17,19H,10-12,15H2,1-3H3.
What are the key properties of 2-[5-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetaldehyde?
2-[5-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetaldehyde has a molecular weight of 440.57 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetaldehyde is sourced from PubChem (CID 88933179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).