5-methyl-1-[1-[[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]methyl]indol-5-yl]pyrazole-3-carboxamide

C27H30N6O — CID 137457445

IUPAC5-methyl-1-[1-[[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]methyl]indol-5-yl]pyrazole-3-carboxamide
SMILESCc1cc(C(N)=O)nn1-c1ccc2c(ccn2Cc2ccc(N3CC4CN(C)CC4C3)cc2)c1
InChIInChI=1S/C27H30N6O/c1-18-11-25(27(28)34)29-33(18)24-7-8-26-20(12-24)9-10-31(26)13-19-3-5-23(6-4-19)32-16-21-14-30(2)15-22(21)17-32/h3-12,21-22H,13-17H2,1-2H3,(H2,28,34)
InChIKeyZQKJICDAPFOYSV-UHFFFAOYSA-N
MW454.58 g/mol
LogP3.28
Rot. Bonds5

About 5-methyl-1-[1-[[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]methyl]indol-5-yl]pyrazole-3-carboxamide

5-methyl-1-[1-[[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]methyl]indol-5-yl]pyrazole-3-carboxamide (PubChem CID 137457445) has the molecular formula C27H30N6O and a molecular weight of 454.58 g/mol. Its IUPAC name is 5-methyl-1-[1-[[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]methyl]indol-5-yl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-methyl-1-[1-[[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]methyl]indol-5-yl]pyrazole-3-carboxamide
PubChem CID137457445
Molecular FormulaC27H30N6O
Molecular Weight454.58 g/mol
Exact Mass454.25
IUPAC Name5-methyl-1-[1-[[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]methyl]indol-5-yl]pyrazole-3-carboxamide
SMILESCc1cc(C(N)=O)nn1-c1ccc2c(ccn2Cc2ccc(N3CC4CN(C)CC4C3)cc2)c1
InChIInChI=1S/C27H30N6O/c1-18-11-25(27(28)34)29-33(18)24-7-8-26-20(12-24)9-10-31(26)13-19-3-5-23(6-4-19)32-16-21-14-30(2)15-22(21)17-32/h3-12,21-22H,13-17H2,1-2H3,(H2,28,34)
InChIKeyZQKJICDAPFOYSV-UHFFFAOYSA-N
XLogP3.28
TPSA72.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-[1-[[4-[(3aS,6aR)-2-methyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-yl]phenyl]methyl]indol-5-yl]-5-methylpyrazole-3-carboxamide
CID 137442912
5-methyl-1-[1-[[4-[[(3R)-1-methylpyrrolidin-3-yl]methyl]phenyl]methyl]indol-5-yl]pyrazole-3-carboxamide
CID 137442938
5-methyl-1-[1-[[4-(1-methylpyrrolidin-3-yl)phenyl]methyl]indol-5-yl]pyrazole-3-carboxamide
CID 137442922
1-[1-[[4-[4-(hydroxymethyl)phenyl]phenyl]methyl]indol-5-yl]-5-methylpyrazole-3-carboxamide
CID 137457233
5-methyl-1-[1-[[4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]methyl]indol-5-yl]pyrazole-3-carboxamide
CID 137457203
1-[1-[[4-[4-(dimethylcarbamoyl)phenyl]phenyl]methyl]indol-5-yl]-5-methylpyrazole-3-carboxamide
CID 137443143
1-[1-[[4-(1H-indol-6-yl)phenyl]methyl]indol-5-yl]-5-methylpyrazole-3-carboxamide
CID 137442916
1-[1-[[4-(3-fluoro-4-hydroxyphenyl)phenyl]methyl]indol-5-yl]-5-methylpyrazole-3-carboxamide
CID 137457232
1-[1-[[4-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]phenyl]methyl]indol-5-yl]-5-methylpyrazole-3-carboxamide
CID 137457593
1-[1-[[4-[4-(2-hydroxyethylsulfanyl)phenyl]phenyl]methyl]indol-5-yl]-5-methylpyrazole-3-carboxamide
CID 137457345
5-methyl-1-[1-[[4-(3-sulfamoylphenyl)phenyl]methyl]indol-5-yl]pyrazole-3-carboxamide
CID 137497546
4-[4-[[5-(3-carbamoyl-5-methylpyrazol-1-yl)indol-1-yl]methyl]phenyl]-6,6-dimethyl-2,5-dihydropyridine-1-carboxylic acid
CID 175012223

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[1-[[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]methyl]indol-5-yl]pyrazole-3-carboxamide?
The IUPAC name of 5-methyl-1-[1-[[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]methyl]indol-5-yl]pyrazole-3-carboxamide (CID 137457445) is 5-methyl-1-[1-[[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]methyl]indol-5-yl]pyrazole-3-carboxamide.
What is the SMILES notation for 5-methyl-1-[1-[[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]methyl]indol-5-yl]pyrazole-3-carboxamide?
The canonical SMILES for 5-methyl-1-[1-[[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]methyl]indol-5-yl]pyrazole-3-carboxamide is Cc1cc(C(N)=O)nn1-c1ccc2c(ccn2Cc2ccc(N3CC4CN(C)CC4C3)cc2)c1.
What is the InChIKey of 5-methyl-1-[1-[[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]methyl]indol-5-yl]pyrazole-3-carboxamide?
The InChIKey is ZQKJICDAPFOYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O/c1-18-11-25(27(28)34)29-33(18)24-7-8-26-20(12-24)9-10-31(26)13-19-3-5-23(6-4-19)32-16-21-14-30(2)15-22(21)17-32/h3-12,21-22H,13-17H2,1-2H3,(H2,28,34).
What are the key properties of 5-methyl-1-[1-[[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]methyl]indol-5-yl]pyrazole-3-carboxamide?
5-methyl-1-[1-[[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]methyl]indol-5-yl]pyrazole-3-carboxamide has a molecular weight of 454.58 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[1-[[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]methyl]indol-5-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 137457445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).