N-(3-chloro-4-pyridinyl)-2-[5-hydroxy-1-[(4-methylphenyl)methyl]indol-3-yl]-2-oxoacetamide;9-ethyl-2-methoxy-7-methyl-5-propyl-5,7-dihydropyrrolo[3,4-h]quinolin-6-one

C41H40ClN5O5 — CID 160979385

IUPACN-(3-chloro-4-pyridinyl)-2-[5-hydroxy-1-[(4-methylphenyl)methyl]indol-3-yl]-2-oxoacetamide;9-ethyl-2-methoxy-7-methyl-5-propyl-5,7-dihydropyrrolo[3,4-h]quinolin-6-one
SMILESCCCC1C(=O)C2=C(C(CC)=NC2C)c2nc(OC)ccc21.Cc1ccc(Cn2cc(C(=O)C(=O)Nc3ccncc3Cl)c3cc(O)ccc32)cc1
InChIInChI=1S/C23H18ClN3O3.C18H22N2O2/c1-14-2-4-15(5-3-14)12-27-13-18(17-10-16(28)6-7-21(17)27)22(29)23(30)26-20-8-9-25-11-19(20)24;1-5-7-12-11-8-9-14(22-4)20-17(11)16-13(6-2)19-10(3)15(16)18(12)21/h2-11,13,28H,12H2,1H3,(H,25,26,30);8-10,12H,5-7H2,1-4H3
InChIKeySZHSSYPYJONFKQ-UHFFFAOYSA-N
MW718.25 g/mol
LogP8.14
Rot. Bonds9

About N-(3-chloro-4-pyridinyl)-2-[5-hydroxy-1-[(4-methylphenyl)methyl]indol-3-yl]-2-oxoacetamide;9-ethyl-2-methoxy-7-methyl-5-propyl-5,7-dihydropyrrolo[3,4-h]quinolin-6-one

N-(3-chloro-4-pyridinyl)-2-[5-hydroxy-1-[(4-methylphenyl)methyl]indol-3-yl]-2-oxoacetamide;9-ethyl-2-methoxy-7-methyl-5-propyl-5,7-dihydropyrrolo[3,4-h]quinolin-6-one (PubChem CID 160979385) has the molecular formula C41H40ClN5O5 and a molecular weight of 718.25 g/mol. Its IUPAC name is N-(3-chloro-4-pyridinyl)-2-[5-hydroxy-1-[(4-methylphenyl)methyl]indol-3-yl]-2-oxoacetamide;9-ethyl-2-methoxy-7-methyl-5-propyl-5,7-dihydropyrrolo[3,4-h]quinolin-6-one.

Molecular Properties

Compound NameN-(3-chloro-4-pyridinyl)-2-[5-hydroxy-1-[(4-methylphenyl)methyl]indol-3-yl]-2-oxoacetamide;9-ethyl-2-methoxy-7-methyl-5-propyl-5,7-dihydropyrrolo[3,4-h]quinolin-6-one
PubChem CID160979385
Molecular FormulaC41H40ClN5O5
Molecular Weight718.25 g/mol
Exact Mass717.27
IUPAC NameN-(3-chloro-4-pyridinyl)-2-[5-hydroxy-1-[(4-methylphenyl)methyl]indol-3-yl]-2-oxoacetamide;9-ethyl-2-methoxy-7-methyl-5-propyl-5,7-dihydropyrrolo[3,4-h]quinolin-6-one
SMILESCCCC1C(=O)C2=C(C(CC)=NC2C)c2nc(OC)ccc21.Cc1ccc(Cn2cc(C(=O)C(=O)Nc3ccncc3Cl)c3cc(O)ccc32)cc1
InChIInChI=1S/C23H18ClN3O3.C18H22N2O2/c1-14-2-4-15(5-3-14)12-27-13-18(17-10-16(28)6-7-21(17)27)22(29)23(30)26-20-8-9-25-11-19(20)24;1-5-7-12-11-8-9-14(22-4)20-17(11)16-13(6-2)19-10(3)15(16)18(12)21/h2-11,13,28H,12H2,1H3,(H,25,26,30);8-10,12H,5-7H2,1-4H3
InChIKeySZHSSYPYJONFKQ-UHFFFAOYSA-N
XLogP8.14
TPSA135.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.25
LogP ≤ 58.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-pyridinyl)-2-[5-hydroxy-1-[(4-methylphenyl)methyl]indol-3-yl]-2-oxoacetamide;9-ethyl-2-methoxy-7-methyl-5-propyl-5,7-dihydropyrrolo[3,4-h]quinolin-6-one?
The IUPAC name of N-(3-chloro-4-pyridinyl)-2-[5-hydroxy-1-[(4-methylphenyl)methyl]indol-3-yl]-2-oxoacetamide;9-ethyl-2-methoxy-7-methyl-5-propyl-5,7-dihydropyrrolo[3,4-h]quinolin-6-one (CID 160979385) is N-(3-chloro-4-pyridinyl)-2-[5-hydroxy-1-[(4-methylphenyl)methyl]indol-3-yl]-2-oxoacetamide;9-ethyl-2-methoxy-7-methyl-5-propyl-5,7-dihydropyrrolo[3,4-h]quinolin-6-one.
What is the SMILES notation for N-(3-chloro-4-pyridinyl)-2-[5-hydroxy-1-[(4-methylphenyl)methyl]indol-3-yl]-2-oxoacetamide;9-ethyl-2-methoxy-7-methyl-5-propyl-5,7-dihydropyrrolo[3,4-h]quinolin-6-one?
The canonical SMILES for N-(3-chloro-4-pyridinyl)-2-[5-hydroxy-1-[(4-methylphenyl)methyl]indol-3-yl]-2-oxoacetamide;9-ethyl-2-methoxy-7-methyl-5-propyl-5,7-dihydropyrrolo[3,4-h]quinolin-6-one is CCCC1C(=O)C2=C(C(CC)=NC2C)c2nc(OC)ccc21.Cc1ccc(Cn2cc(C(=O)C(=O)Nc3ccncc3Cl)c3cc(O)ccc32)cc1.
What is the InChIKey of N-(3-chloro-4-pyridinyl)-2-[5-hydroxy-1-[(4-methylphenyl)methyl]indol-3-yl]-2-oxoacetamide;9-ethyl-2-methoxy-7-methyl-5-propyl-5,7-dihydropyrrolo[3,4-h]quinolin-6-one?
The InChIKey is SZHSSYPYJONFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O3.C18H22N2O2/c1-14-2-4-15(5-3-14)12-27-13-18(17-10-16(28)6-7-21(17)27)22(29)23(30)26-20-8-9-25-11-19(20)24;1-5-7-12-11-8-9-14(22-4)20-17(11)16-13(6-2)19-10(3)15(16)18(12)21/h2-11,13,28H,12H2,1H3,(H,25,26,30);8-10,12H,5-7H2,1-4H3.
What are the key properties of N-(3-chloro-4-pyridinyl)-2-[5-hydroxy-1-[(4-methylphenyl)methyl]indol-3-yl]-2-oxoacetamide;9-ethyl-2-methoxy-7-methyl-5-propyl-5,7-dihydropyrrolo[3,4-h]quinolin-6-one?
N-(3-chloro-4-pyridinyl)-2-[5-hydroxy-1-[(4-methylphenyl)methyl]indol-3-yl]-2-oxoacetamide;9-ethyl-2-methoxy-7-methyl-5-propyl-5,7-dihydropyrrolo[3,4-h]quinolin-6-one has a molecular weight of 718.25 g/mol, XLogP of 8.14, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-pyridinyl)-2-[5-hydroxy-1-[(4-methylphenyl)methyl]indol-3-yl]-2-oxoacetamide;9-ethyl-2-methoxy-7-methyl-5-propyl-5,7-dihydropyrrolo[3,4-h]quinolin-6-one is sourced from PubChem (CID 160979385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).