N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanamide

C37H33N5O3 — CID 4555074

IUPACN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanamide
SMILESCc1ccc(-c2[nH]c3ccccc3c2C2c3ccccc3C(=O)N2C(C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C37H33N5O3/c1-22-18-20-25(21-19-22)33-31(29-16-10-11-17-30(29)38-33)34-27-14-8-9-15-28(27)36(44)41(34)24(3)35(43)39-32-23(2)40(4)42(37(32)45)26-12-6-5-7-13-26/h5-21,24,34,38H,1-4H3,(H,39,43)
InChIKeyRCXQXNOGRQXMDE-UHFFFAOYSA-N
MW595.70 g/mol
LogP6.51
Rot. Bonds6

About N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanamide

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanamide (PubChem CID 4555074) has the molecular formula C37H33N5O3 and a molecular weight of 595.70 g/mol. Its IUPAC name is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanamide.

Molecular Properties

Compound NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanamide
PubChem CID4555074
Molecular FormulaC37H33N5O3
Molecular Weight595.70 g/mol
Exact Mass595.26
IUPAC NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanamide
SMILESCc1ccc(-c2[nH]c3ccccc3c2C2c3ccccc3C(=O)N2C(C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C37H33N5O3/c1-22-18-20-25(21-19-22)33-31(29-16-10-11-17-30(29)38-33)34-27-14-8-9-15-28(27)36(44)41(34)24(3)35(43)39-32-23(2)40(4)42(37(32)45)26-12-6-5-7-13-26/h5-21,24,34,38H,1-4H3,(H,39,43)
InChIKeyRCXQXNOGRQXMDE-UHFFFAOYSA-N
XLogP6.51
TPSA92.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.70
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(1S)-1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanoic acid
CID 7356870
(2R)-N-benzyl-2-[(1S)-1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanamide
CID 40932140
2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]-N-(4-morpholin-4-ylphenyl)propanamide
CID 3941634
N'-acetyl-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]propanehydrazide
CID 3626111
N-cyclohexyl-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]propanamide
CID 4664818
(3S)-3-[2-(4-methylphenyl)-1H-indol-3-yl]-2-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-3H-isoindol-1-one
CID 34909539
4-methyl-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]-N-phenylpentanamide
CID 4031498
N-heptan-2-yl-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]propanamide
CID 3900384
4-methyl-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]-N-(3-morpholin-4-ylpropyl)pentanamide
CID 5182161
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanamide
CID 5184459
2-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-3-[2-(4-methylphenyl)-1H-indol-3-yl]-3H-isoindol-1-one
CID 4272688
N'-[2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]propanoyl]-1H-indole-2-carbohydrazide
CID 3544213

Frequently Asked Questions

What is the IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanamide?
The IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanamide (CID 4555074) is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanamide.
What is the SMILES notation for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanamide?
The canonical SMILES for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanamide is Cc1ccc(-c2[nH]c3ccccc3c2C2c3ccccc3C(=O)N2C(C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1.
What is the InChIKey of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanamide?
The InChIKey is RCXQXNOGRQXMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33N5O3/c1-22-18-20-25(21-19-22)33-31(29-16-10-11-17-30(29)38-33)34-27-14-8-9-15-28(27)36(44)41(34)24(3)35(43)39-32-23(2)40(4)42(37(32)45)26-12-6-5-7-13-26/h5-21,24,34,38H,1-4H3,(H,39,43).
What are the key properties of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanamide?
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanamide has a molecular weight of 595.70 g/mol, XLogP of 6.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanamide is sourced from PubChem (CID 4555074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).