2-[2-(3,5-dimethylphenyl)-5-[5-(6-ethyl-5-methyl-3,4-dihydropyridin-4-yl)-1H-indole-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-imidazol-1-yl-3H-isoindol-1-one

C42H40N8O2 — CID 142310002

IUPAC2-[2-(3,5-dimethylphenyl)-5-[5-(6-ethyl-5-methyl-3,4-dihydropyridin-4-yl)-1H-indole-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-imidazol-1-yl-3H-isoindol-1-one
SMILESCCC1=C(C)C(c2ccc3[nH]c(C(=O)N4CCc5nn(-c6cc(C)cc(C)c6)c(N6Cc7ccc(-n8ccnc8)cc7C6=O)c5C4)cc3c2)CC=N1
InChIInChI=1S/C42H40N8O2/c1-5-36-27(4)33(10-12-44-36)28-7-9-37-30(19-28)20-39(45-37)42(52)47-14-11-38-35(23-47)40(50(46-38)32-17-25(2)16-26(3)18-32)49-22-29-6-8-31(21-34(29)41(49)51)48-15-13-43-24-48/h6-9,12-13,15-21,24,33,45H,5,10-11,14,22-23H2,1-4H3
InChIKeyIFVUXAUWMTZOCK-UHFFFAOYSA-N
MW688.84 g/mol
LogP7.76
Rot. Bonds6

About 2-[2-(3,5-dimethylphenyl)-5-[5-(6-ethyl-5-methyl-3,4-dihydropyridin-4-yl)-1H-indole-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-imidazol-1-yl-3H-isoindol-1-one

2-[2-(3,5-dimethylphenyl)-5-[5-(6-ethyl-5-methyl-3,4-dihydropyridin-4-yl)-1H-indole-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-imidazol-1-yl-3H-isoindol-1-one (PubChem CID 142310002) has the molecular formula C42H40N8O2 and a molecular weight of 688.84 g/mol. Its IUPAC name is 2-[2-(3,5-dimethylphenyl)-5-[5-(6-ethyl-5-methyl-3,4-dihydropyridin-4-yl)-1H-indole-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-imidazol-1-yl-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[2-(3,5-dimethylphenyl)-5-[5-(6-ethyl-5-methyl-3,4-dihydropyridin-4-yl)-1H-indole-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-imidazol-1-yl-3H-isoindol-1-one
PubChem CID142310002
Molecular FormulaC42H40N8O2
Molecular Weight688.84 g/mol
Exact Mass688.33
IUPAC Name2-[2-(3,5-dimethylphenyl)-5-[5-(6-ethyl-5-methyl-3,4-dihydropyridin-4-yl)-1H-indole-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-imidazol-1-yl-3H-isoindol-1-one
SMILESCCC1=C(C)C(c2ccc3[nH]c(C(=O)N4CCc5nn(-c6cc(C)cc(C)c6)c(N6Cc7ccc(-n8ccnc8)cc7C6=O)c5C4)cc3c2)CC=N1
InChIInChI=1S/C42H40N8O2/c1-5-36-27(4)33(10-12-44-36)28-7-9-37-30(19-28)20-39(45-37)42(52)47-14-11-38-35(23-47)40(50(46-38)32-17-25(2)16-26(3)18-32)49-22-29-6-8-31(21-34(29)41(49)51)48-15-13-43-24-48/h6-9,12-13,15-21,24,33,45H,5,10-11,14,22-23H2,1-4H3
InChIKeyIFVUXAUWMTZOCK-UHFFFAOYSA-N
XLogP7.76
TPSA104.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.84
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[2-(3,5-dimethylphenyl)-5-[5-(6-ethyl-5-methyl-3,4-dihydropyridin-4-yl)-1H-indole-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-imidazol-1-yl-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dimethylphenyl)-5-[5-(6-ethyl-5-methyl-3,4-dihydropyridin-4-yl)-1H-indole-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-imidazol-1-yl-3H-isoindol-1-one?
The IUPAC name of 2-[2-(3,5-dimethylphenyl)-5-[5-(6-ethyl-5-methyl-3,4-dihydropyridin-4-yl)-1H-indole-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-imidazol-1-yl-3H-isoindol-1-one (CID 142310002) is 2-[2-(3,5-dimethylphenyl)-5-[5-(6-ethyl-5-methyl-3,4-dihydropyridin-4-yl)-1H-indole-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-imidazol-1-yl-3H-isoindol-1-one.
What is the SMILES notation for 2-[2-(3,5-dimethylphenyl)-5-[5-(6-ethyl-5-methyl-3,4-dihydropyridin-4-yl)-1H-indole-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-imidazol-1-yl-3H-isoindol-1-one?
The canonical SMILES for 2-[2-(3,5-dimethylphenyl)-5-[5-(6-ethyl-5-methyl-3,4-dihydropyridin-4-yl)-1H-indole-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-imidazol-1-yl-3H-isoindol-1-one is CCC1=C(C)C(c2ccc3[nH]c(C(=O)N4CCc5nn(-c6cc(C)cc(C)c6)c(N6Cc7ccc(-n8ccnc8)cc7C6=O)c5C4)cc3c2)CC=N1.
What is the InChIKey of 2-[2-(3,5-dimethylphenyl)-5-[5-(6-ethyl-5-methyl-3,4-dihydropyridin-4-yl)-1H-indole-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-imidazol-1-yl-3H-isoindol-1-one?
The InChIKey is IFVUXAUWMTZOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40N8O2/c1-5-36-27(4)33(10-12-44-36)28-7-9-37-30(19-28)20-39(45-37)42(52)47-14-11-38-35(23-47)40(50(46-38)32-17-25(2)16-26(3)18-32)49-22-29-6-8-31(21-34(29)41(49)51)48-15-13-43-24-48/h6-9,12-13,15-21,24,33,45H,5,10-11,14,22-23H2,1-4H3.
What are the key properties of 2-[2-(3,5-dimethylphenyl)-5-[5-(6-ethyl-5-methyl-3,4-dihydropyridin-4-yl)-1H-indole-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-imidazol-1-yl-3H-isoindol-1-one?
2-[2-(3,5-dimethylphenyl)-5-[5-(6-ethyl-5-methyl-3,4-dihydropyridin-4-yl)-1H-indole-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-imidazol-1-yl-3H-isoindol-1-one has a molecular weight of 688.84 g/mol, XLogP of 7.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dimethylphenyl)-5-[5-(6-ethyl-5-methyl-3,4-dihydropyridin-4-yl)-1H-indole-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-imidazol-1-yl-3H-isoindol-1-one is sourced from PubChem (CID 142310002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).