1-methyl-5-(3-methylphenoxy)-N'-[2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]propanoyl]indole-2-carbohydrazide

C42H35N5O4 — CID 3590032

IUPAC1-methyl-5-(3-methylphenoxy)-N'-[2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]propanoyl]indole-2-carbohydrazide
SMILESCc1cccc(Oc2ccc3c(c2)cc(C(=O)NNC(=O)C(C)N2C(=O)c4ccccc4C2c2c(-c4ccccc4)[nH]c4ccccc24)n3C)c1
InChIInChI=1S/C42H35N5O4/c1-25-12-11-15-29(22-25)51-30-20-21-35-28(23-30)24-36(46(35)3)41(49)45-44-40(48)26(2)47-39(31-16-7-8-17-32(31)42(47)50)37-33-18-9-10-19-34(33)43-38(37)27-13-5-4-6-14-27/h4-24,26,39,43H,1-3H3,(H,44,48)(H,45,49)
InChIKeyWIDCVTRICFONJI-UHFFFAOYSA-N
MW673.77 g/mol
LogP7.82
Rot. Bonds7

About 1-methyl-5-(3-methylphenoxy)-N'-[2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]propanoyl]indole-2-carbohydrazide

1-methyl-5-(3-methylphenoxy)-N'-[2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]propanoyl]indole-2-carbohydrazide (PubChem CID 3590032) has the molecular formula C42H35N5O4 and a molecular weight of 673.77 g/mol. Its IUPAC name is 1-methyl-5-(3-methylphenoxy)-N'-[2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]propanoyl]indole-2-carbohydrazide.

Molecular Properties

Compound Name1-methyl-5-(3-methylphenoxy)-N'-[2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]propanoyl]indole-2-carbohydrazide
PubChem CID3590032
Molecular FormulaC42H35N5O4
Molecular Weight673.77 g/mol
Exact Mass673.27
IUPAC Name1-methyl-5-(3-methylphenoxy)-N'-[2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]propanoyl]indole-2-carbohydrazide
SMILESCc1cccc(Oc2ccc3c(c2)cc(C(=O)NNC(=O)C(C)N2C(=O)c4ccccc4C2c2c(-c4ccccc4)[nH]c4ccccc24)n3C)c1
InChIInChI=1S/C42H35N5O4/c1-25-12-11-15-29(22-25)51-30-20-21-35-28(23-30)24-36(46(35)3)41(49)45-44-40(48)26(2)47-39(31-16-7-8-17-32(31)42(47)50)37-33-18-9-10-19-34(33)43-38(37)27-13-5-4-6-14-27/h4-24,26,39,43H,1-3H3,(H,44,48)(H,45,49)
InChIKeyWIDCVTRICFONJI-UHFFFAOYSA-N
XLogP7.82
TPSA108.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.77
LogP ≤ 57.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(3-methylphenoxy)-N'-[2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]propanoyl]indole-2-carbohydrazide?
The IUPAC name of 1-methyl-5-(3-methylphenoxy)-N'-[2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]propanoyl]indole-2-carbohydrazide (CID 3590032) is 1-methyl-5-(3-methylphenoxy)-N'-[2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]propanoyl]indole-2-carbohydrazide.
What is the SMILES notation for 1-methyl-5-(3-methylphenoxy)-N'-[2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]propanoyl]indole-2-carbohydrazide?
The canonical SMILES for 1-methyl-5-(3-methylphenoxy)-N'-[2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]propanoyl]indole-2-carbohydrazide is Cc1cccc(Oc2ccc3c(c2)cc(C(=O)NNC(=O)C(C)N2C(=O)c4ccccc4C2c2c(-c4ccccc4)[nH]c4ccccc24)n3C)c1.
What is the InChIKey of 1-methyl-5-(3-methylphenoxy)-N'-[2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]propanoyl]indole-2-carbohydrazide?
The InChIKey is WIDCVTRICFONJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H35N5O4/c1-25-12-11-15-29(22-25)51-30-20-21-35-28(23-30)24-36(46(35)3)41(49)45-44-40(48)26(2)47-39(31-16-7-8-17-32(31)42(47)50)37-33-18-9-10-19-34(33)43-38(37)27-13-5-4-6-14-27/h4-24,26,39,43H,1-3H3,(H,44,48)(H,45,49).
What are the key properties of 1-methyl-5-(3-methylphenoxy)-N'-[2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]propanoyl]indole-2-carbohydrazide?
1-methyl-5-(3-methylphenoxy)-N'-[2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]propanoyl]indole-2-carbohydrazide has a molecular weight of 673.77 g/mol, XLogP of 7.82, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(3-methylphenoxy)-N'-[2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]propanoyl]indole-2-carbohydrazide is sourced from PubChem (CID 3590032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).