carbon dioxide;3-methyl-1-[1-(4-propan-2-yloxyphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]indole

C23H24N2O5S — CID 161413329

IUPACcarbon dioxide;3-methyl-1-[1-(4-propan-2-yloxyphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]indole
SMILESCc1cn(C2=CCN(S(=O)(=O)c3ccc(OC(C)C)cc3)C2)c2ccccc12.O=C=O
InChIInChI=1S/C22H24N2O3S.CO2/c1-16(2)27-19-8-10-20(11-9-19)28(25,26)23-13-12-18(15-23)24-14-17(3)21-6-4-5-7-22(21)24;2-1-3/h4-12,14,16H,13,15H2,1-3H3;
InChIKeyVVTKQUNNIAYQCS-UHFFFAOYSA-N
MW440.52 g/mol
LogP3.70
Rot. Bonds5

About carbon dioxide;3-methyl-1-[1-(4-propan-2-yloxyphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]indole

carbon dioxide;3-methyl-1-[1-(4-propan-2-yloxyphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]indole (PubChem CID 161413329) has the molecular formula C23H24N2O5S and a molecular weight of 440.52 g/mol. Its IUPAC name is carbon dioxide;3-methyl-1-[1-(4-propan-2-yloxyphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]indole.

Molecular Properties

Compound Namecarbon dioxide;3-methyl-1-[1-(4-propan-2-yloxyphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]indole
PubChem CID161413329
Molecular FormulaC23H24N2O5S
Molecular Weight440.52 g/mol
Exact Mass440.14
IUPAC Namecarbon dioxide;3-methyl-1-[1-(4-propan-2-yloxyphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]indole
SMILESCc1cn(C2=CCN(S(=O)(=O)c3ccc(OC(C)C)cc3)C2)c2ccccc12.O=C=O
InChIInChI=1S/C22H24N2O3S.CO2/c1-16(2)27-19-8-10-20(11-9-19)28(25,26)23-13-12-18(15-23)24-14-17(3)21-6-4-5-7-22(21)24;2-1-3/h4-12,14,16H,13,15H2,1-3H3;
InChIKeyVVTKQUNNIAYQCS-UHFFFAOYSA-N
XLogP3.70
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-iodo-3-[1-(4-propan-2-yloxyphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]indol-1-yl]acetaldehyde
CID 88933251
1-(4-methoxyphenyl)sulfonyl-3-methylindole
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1-benzhydryl-4-(4-propan-2-yloxyphenyl)sulfonylpiperazine
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1-(2-fluorophenyl)-4-(4-propan-2-yloxyphenyl)sulfonylpiperazine
CID 113076622
[(3R,4R)-4-phenyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120765631
1-methyl-4-(4-propan-2-yloxyphenyl)sulfonyl-3H-quinoxalin-2-one
CID 110669678
1-methyl-2-(4-propan-2-yloxyphenyl)quinolin-4-one
CID 53322215
1-[(2-fluorophenyl)methyl]-4-(4-propan-2-yloxyphenyl)sulfonylpiperazine
CID 113074094
4-(4-propan-2-yloxyphenyl)sulfonyl-1,3-dihydroquinoxalin-2-one
CID 110667530
7-phenyl-4-(4-propan-2-yloxyphenyl)sulfonyl-1,4-thiazepane 1,1-dioxide
CID 121192197
N,N-dimethyl-2-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]ethanamine
CID 113073649
N-propan-2-yl-4-(4-propan-2-yloxyphenyl)sulfonylpiperazine-1-carboxamide
CID 110811202

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;3-methyl-1-[1-(4-propan-2-yloxyphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]indole?
The IUPAC name of carbon dioxide;3-methyl-1-[1-(4-propan-2-yloxyphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]indole (CID 161413329) is carbon dioxide;3-methyl-1-[1-(4-propan-2-yloxyphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]indole.
What is the SMILES notation for carbon dioxide;3-methyl-1-[1-(4-propan-2-yloxyphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]indole?
The canonical SMILES for carbon dioxide;3-methyl-1-[1-(4-propan-2-yloxyphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]indole is Cc1cn(C2=CCN(S(=O)(=O)c3ccc(OC(C)C)cc3)C2)c2ccccc12.O=C=O.
What is the InChIKey of carbon dioxide;3-methyl-1-[1-(4-propan-2-yloxyphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]indole?
The InChIKey is VVTKQUNNIAYQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3S.CO2/c1-16(2)27-19-8-10-20(11-9-19)28(25,26)23-13-12-18(15-23)24-14-17(3)21-6-4-5-7-22(21)24;2-1-3/h4-12,14,16H,13,15H2,1-3H3;.
What are the key properties of carbon dioxide;3-methyl-1-[1-(4-propan-2-yloxyphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]indole?
carbon dioxide;3-methyl-1-[1-(4-propan-2-yloxyphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]indole has a molecular weight of 440.52 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;3-methyl-1-[1-(4-propan-2-yloxyphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]indole is sourced from PubChem (CID 161413329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).