butanoic acid;N-ethyl-4-oxo-N-[(3S)-pyrrolidin-3-yl]-3,5-dihydropyrrolo[2,3-c]quinoline-8-sulfonamide;hydrochloride

C21H29ClN4O5S — CID 68935769

IUPACbutanoic acid;N-ethyl-4-oxo-N-[(3S)-pyrrolidin-3-yl]-3,5-dihydropyrrolo[2,3-c]quinoline-8-sulfonamide;hydrochloride
SMILESCCCC(=O)O.CCN([C@H]1CCNC1)S(=O)(=O)c1ccc2[nH]c(=O)c3[nH]ccc3c2c1.Cl
InChIInChI=1S/C17H20N4O3S.C4H8O2.ClH/c1-2-21(11-5-7-18-10-11)25(23,24)12-3-4-15-14(9-12)13-6-8-19-16(13)17(22)20-15;1-2-3-4(5)6;/h3-4,6,8-9,11,18-19H,2,5,7,10H2,1H3,(H,20,22);2-3H2,1H3,(H,5,6);1H/t11-;;/m0../s1
InChIKeyJDPONGFVJBGWCD-IDMXKUIJSA-N
MW485.01 g/mol
LogP2.67
Rot. Bonds6

About butanoic acid;N-ethyl-4-oxo-N-[(3S)-pyrrolidin-3-yl]-3,5-dihydropyrrolo[2,3-c]quinoline-8-sulfonamide;hydrochloride

butanoic acid;N-ethyl-4-oxo-N-[(3S)-pyrrolidin-3-yl]-3,5-dihydropyrrolo[2,3-c]quinoline-8-sulfonamide;hydrochloride (PubChem CID 68935769) has the molecular formula C21H29ClN4O5S and a molecular weight of 485.01 g/mol. Its IUPAC name is butanoic acid;N-ethyl-4-oxo-N-[(3S)-pyrrolidin-3-yl]-3,5-dihydropyrrolo[2,3-c]quinoline-8-sulfonamide;hydrochloride.

Molecular Properties

Compound Namebutanoic acid;N-ethyl-4-oxo-N-[(3S)-pyrrolidin-3-yl]-3,5-dihydropyrrolo[2,3-c]quinoline-8-sulfonamide;hydrochloride
PubChem CID68935769
Molecular FormulaC21H29ClN4O5S
Molecular Weight485.01 g/mol
Exact Mass484.15
IUPAC Namebutanoic acid;N-ethyl-4-oxo-N-[(3S)-pyrrolidin-3-yl]-3,5-dihydropyrrolo[2,3-c]quinoline-8-sulfonamide;hydrochloride
SMILESCCCC(=O)O.CCN([C@H]1CCNC1)S(=O)(=O)c1ccc2[nH]c(=O)c3[nH]ccc3c2c1.Cl
InChIInChI=1S/C17H20N4O3S.C4H8O2.ClH/c1-2-21(11-5-7-18-10-11)25(23,24)12-3-4-15-14(9-12)13-6-8-19-16(13)17(22)20-15;1-2-3-4(5)6;/h3-4,6,8-9,11,18-19H,2,5,7,10H2,1H3,(H,20,22);2-3H2,1H3,(H,5,6);1H/t11-;;/m0../s1
InChIKeyJDPONGFVJBGWCD-IDMXKUIJSA-N
XLogP2.67
TPSA135.36 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.01
LogP ≤ 52.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze butanoic acid;N-ethyl-4-oxo-N-[(3S)-pyrrolidin-3-yl]-3,5-dihydropyrrolo[2,3-c]quinoline-8-sulfonamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butanoic acid;N-ethyl-4-oxo-N-[(3S)-pyrrolidin-3-yl]-3,5-dihydropyrrolo[2,3-c]quinoline-8-sulfonamide;hydrochloride?
The IUPAC name of butanoic acid;N-ethyl-4-oxo-N-[(3S)-pyrrolidin-3-yl]-3,5-dihydropyrrolo[2,3-c]quinoline-8-sulfonamide;hydrochloride (CID 68935769) is butanoic acid;N-ethyl-4-oxo-N-[(3S)-pyrrolidin-3-yl]-3,5-dihydropyrrolo[2,3-c]quinoline-8-sulfonamide;hydrochloride.
What is the SMILES notation for butanoic acid;N-ethyl-4-oxo-N-[(3S)-pyrrolidin-3-yl]-3,5-dihydropyrrolo[2,3-c]quinoline-8-sulfonamide;hydrochloride?
The canonical SMILES for butanoic acid;N-ethyl-4-oxo-N-[(3S)-pyrrolidin-3-yl]-3,5-dihydropyrrolo[2,3-c]quinoline-8-sulfonamide;hydrochloride is CCCC(=O)O.CCN([C@H]1CCNC1)S(=O)(=O)c1ccc2[nH]c(=O)c3[nH]ccc3c2c1.Cl.
What is the InChIKey of butanoic acid;N-ethyl-4-oxo-N-[(3S)-pyrrolidin-3-yl]-3,5-dihydropyrrolo[2,3-c]quinoline-8-sulfonamide;hydrochloride?
The InChIKey is JDPONGFVJBGWCD-IDMXKUIJSA-N. The full InChI is InChI=1S/C17H20N4O3S.C4H8O2.ClH/c1-2-21(11-5-7-18-10-11)25(23,24)12-3-4-15-14(9-12)13-6-8-19-16(13)17(22)20-15;1-2-3-4(5)6;/h3-4,6,8-9,11,18-19H,2,5,7,10H2,1H3,(H,20,22);2-3H2,1H3,(H,5,6);1H/t11-;;/m0../s1.
What are the key properties of butanoic acid;N-ethyl-4-oxo-N-[(3S)-pyrrolidin-3-yl]-3,5-dihydropyrrolo[2,3-c]quinoline-8-sulfonamide;hydrochloride?
butanoic acid;N-ethyl-4-oxo-N-[(3S)-pyrrolidin-3-yl]-3,5-dihydropyrrolo[2,3-c]quinoline-8-sulfonamide;hydrochloride has a molecular weight of 485.01 g/mol, XLogP of 2.67, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butanoic acid;N-ethyl-4-oxo-N-[(3S)-pyrrolidin-3-yl]-3,5-dihydropyrrolo[2,3-c]quinoline-8-sulfonamide;hydrochloride is sourced from PubChem (CID 68935769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).