1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-N,4-N-di(propan-2-yl)pyrrole-3,4-disulfonamide

C20H28N4O5S2 — CID 20927512

IUPAC1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-N,4-N-di(propan-2-yl)pyrrole-3,4-disulfonamide
SMILESCC(C)NS(=O)(=O)c1cn(CC(=O)N2CCc3ccccc32)cc1S(=O)(=O)NC(C)C
InChIInChI=1S/C20H28N4O5S2/c1-14(2)21-30(26,27)18-11-23(12-19(18)31(28,29)22-15(3)4)13-20(25)24-10-9-16-7-5-6-8-17(16)24/h5-8,11-12,14-15,21-22H,9-10,13H2,1-4H3
InChIKeyBMWQDYROZHYXCE-UHFFFAOYSA-N
MW468.60 g/mol
LogP1.45
Rot. Bonds8

About 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-N,4-N-di(propan-2-yl)pyrrole-3,4-disulfonamide

1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-N,4-N-di(propan-2-yl)pyrrole-3,4-disulfonamide (PubChem CID 20927512) has the molecular formula C20H28N4O5S2 and a molecular weight of 468.60 g/mol. Its IUPAC name is 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-N,4-N-di(propan-2-yl)pyrrole-3,4-disulfonamide.

Molecular Properties

Compound Name1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-N,4-N-di(propan-2-yl)pyrrole-3,4-disulfonamide
PubChem CID20927512
Molecular FormulaC20H28N4O5S2
Molecular Weight468.60 g/mol
Exact Mass468.15
IUPAC Name1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-N,4-N-di(propan-2-yl)pyrrole-3,4-disulfonamide
SMILESCC(C)NS(=O)(=O)c1cn(CC(=O)N2CCc3ccccc32)cc1S(=O)(=O)NC(C)C
InChIInChI=1S/C20H28N4O5S2/c1-14(2)21-30(26,27)18-11-23(12-19(18)31(28,29)22-15(3)4)13-20(25)24-10-9-16-7-5-6-8-17(16)24/h5-8,11-12,14-15,21-22H,9-10,13H2,1-4H3
InChIKeyBMWQDYROZHYXCE-UHFFFAOYSA-N
XLogP1.45
TPSA117.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,3-dihydroindol-1-yl)-2-pyrrol-1-ylethanone
CID 3245732
3-(2,3-dihydroindole-1-carbonyl)-N-propan-2-ylbenzenesulfonamide
CID 26681015
N-[(2S)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]methanesulfonamide
CID 110348973
1,4-bis(2,3-dihydroindol-1-yl)butane-1,4-dione
CID 741114
(2R)-2-[[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]amino]propanoic acid
CID 83194966
2-(2,3-dihydroindol-1-yl)-2-oxoethanesulfonyl chloride
CID 99980595
4-(3,4-dihydro-2H-quinoline-1-carbonyl)-N-propan-2-ylbenzenesulfonamide
CID 18134740
2-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]propanoic acid
CID 119134857
methyl 3-(2,3-dihydroindol-1-yl)-3-oxopropanoate
CID 8990559
N-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-2,4-dimethylbenzenesulfonamide
CID 110348158
N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]propanamide
CID 47413298
3-amino-1-(2,3-dihydroindol-1-yl)-3-methylbutan-1-one
CID 64686330

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-N,4-N-di(propan-2-yl)pyrrole-3,4-disulfonamide?
The IUPAC name of 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-N,4-N-di(propan-2-yl)pyrrole-3,4-disulfonamide (CID 20927512) is 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-N,4-N-di(propan-2-yl)pyrrole-3,4-disulfonamide.
What is the SMILES notation for 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-N,4-N-di(propan-2-yl)pyrrole-3,4-disulfonamide?
The canonical SMILES for 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-N,4-N-di(propan-2-yl)pyrrole-3,4-disulfonamide is CC(C)NS(=O)(=O)c1cn(CC(=O)N2CCc3ccccc32)cc1S(=O)(=O)NC(C)C.
What is the InChIKey of 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-N,4-N-di(propan-2-yl)pyrrole-3,4-disulfonamide?
The InChIKey is BMWQDYROZHYXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O5S2/c1-14(2)21-30(26,27)18-11-23(12-19(18)31(28,29)22-15(3)4)13-20(25)24-10-9-16-7-5-6-8-17(16)24/h5-8,11-12,14-15,21-22H,9-10,13H2,1-4H3.
What are the key properties of 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-N,4-N-di(propan-2-yl)pyrrole-3,4-disulfonamide?
1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-N,4-N-di(propan-2-yl)pyrrole-3,4-disulfonamide has a molecular weight of 468.60 g/mol, XLogP of 1.45, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-N,4-N-di(propan-2-yl)pyrrole-3,4-disulfonamide is sourced from PubChem (CID 20927512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).