3-[5-(3-aminopyrrolidin-1-yl)sulfonyl-1H-indol-2-yl]-1H-quinolin-2-one

C21H20N4O3S — CID 5329382

IUPAC3-[5-(3-aminopyrrolidin-1-yl)sulfonyl-1H-indol-2-yl]-1H-quinolin-2-one
SMILESNC1CCN(S(=O)(=O)c2ccc3[nH]c(-c4cc5ccccc5[nH]c4=O)cc3c2)C1
InChIInChI=1S/C21H20N4O3S/c22-15-7-8-25(12-15)29(27,28)16-5-6-19-14(9-16)11-20(23-19)17-10-13-3-1-2-4-18(13)24-21(17)26/h1-6,9-11,15,23H,7-8,12,22H2,(H,24,26)
InChIKeyDDNGGJOYDNEVKU-UHFFFAOYSA-N
MW408.48 g/mol
LogP2.40
Rot. Bonds3

About 3-[5-(3-aminopyrrolidin-1-yl)sulfonyl-1H-indol-2-yl]-1H-quinolin-2-one

3-[5-(3-aminopyrrolidin-1-yl)sulfonyl-1H-indol-2-yl]-1H-quinolin-2-one (PubChem CID 5329382) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is 3-[5-(3-aminopyrrolidin-1-yl)sulfonyl-1H-indol-2-yl]-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[5-(3-aminopyrrolidin-1-yl)sulfonyl-1H-indol-2-yl]-1H-quinolin-2-one
PubChem CID5329382
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC Name3-[5-(3-aminopyrrolidin-1-yl)sulfonyl-1H-indol-2-yl]-1H-quinolin-2-one
SMILESNC1CCN(S(=O)(=O)c2ccc3[nH]c(-c4cc5ccccc5[nH]c4=O)cc3c2)C1
InChIInChI=1S/C21H20N4O3S/c22-15-7-8-25(12-15)29(27,28)16-5-6-19-14(9-16)11-20(23-19)17-10-13-3-1-2-4-18(13)24-21(17)26/h1-6,9-11,15,23H,7-8,12,22H2,(H,24,26)
InChIKeyDDNGGJOYDNEVKU-UHFFFAOYSA-N
XLogP2.40
TPSA112.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-aminopyrrolidin-1-yl)sulfonyl-1H-indol-2-yl]-1H-quinolin-2-one?
The IUPAC name of 3-[5-(3-aminopyrrolidin-1-yl)sulfonyl-1H-indol-2-yl]-1H-quinolin-2-one (CID 5329382) is 3-[5-(3-aminopyrrolidin-1-yl)sulfonyl-1H-indol-2-yl]-1H-quinolin-2-one.
What is the SMILES notation for 3-[5-(3-aminopyrrolidin-1-yl)sulfonyl-1H-indol-2-yl]-1H-quinolin-2-one?
The canonical SMILES for 3-[5-(3-aminopyrrolidin-1-yl)sulfonyl-1H-indol-2-yl]-1H-quinolin-2-one is NC1CCN(S(=O)(=O)c2ccc3[nH]c(-c4cc5ccccc5[nH]c4=O)cc3c2)C1.
What is the InChIKey of 3-[5-(3-aminopyrrolidin-1-yl)sulfonyl-1H-indol-2-yl]-1H-quinolin-2-one?
The InChIKey is DDNGGJOYDNEVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S/c22-15-7-8-25(12-15)29(27,28)16-5-6-19-14(9-16)11-20(23-19)17-10-13-3-1-2-4-18(13)24-21(17)26/h1-6,9-11,15,23H,7-8,12,22H2,(H,24,26).
What are the key properties of 3-[5-(3-aminopyrrolidin-1-yl)sulfonyl-1H-indol-2-yl]-1H-quinolin-2-one?
3-[5-(3-aminopyrrolidin-1-yl)sulfonyl-1H-indol-2-yl]-1H-quinolin-2-one has a molecular weight of 408.48 g/mol, XLogP of 2.40, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-aminopyrrolidin-1-yl)sulfonyl-1H-indol-2-yl]-1H-quinolin-2-one is sourced from PubChem (CID 5329382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).