4-[4-[[5-(3-carbamoyl-5-methylpyrazol-1-yl)indol-1-yl]methyl]phenyl]-6,6-dimethyl-2,5-dihydropyridine-1-carboxylic acid

C28H29N5O3 — CID 175012223

IUPAC4-[4-[[5-(3-carbamoyl-5-methylpyrazol-1-yl)indol-1-yl]methyl]phenyl]-6,6-dimethyl-2,5-dihydropyridine-1-carboxylic acid
SMILESCc1cc(C(N)=O)nn1-c1ccc2c(ccn2Cc2ccc(C3=CCN(C(=O)O)C(C)(C)C3)cc2)c1
InChIInChI=1S/C28H29N5O3/c1-18-14-24(26(29)34)30-33(18)23-8-9-25-21(15-23)10-12-31(25)17-19-4-6-20(7-5-19)22-11-13-32(27(35)36)28(2,3)16-22/h4-12,14-15H,13,16-17H2,1-3H3,(H2,29,34)(H,35,36)
InChIKeyJMXKEJSPQTWPBI-UHFFFAOYSA-N
MW483.57 g/mol
LogP4.83
Rot. Bonds5

About 4-[4-[[5-(3-carbamoyl-5-methylpyrazol-1-yl)indol-1-yl]methyl]phenyl]-6,6-dimethyl-2,5-dihydropyridine-1-carboxylic acid

4-[4-[[5-(3-carbamoyl-5-methylpyrazol-1-yl)indol-1-yl]methyl]phenyl]-6,6-dimethyl-2,5-dihydropyridine-1-carboxylic acid (PubChem CID 175012223) has the molecular formula C28H29N5O3 and a molecular weight of 483.57 g/mol. Its IUPAC name is 4-[4-[[5-(3-carbamoyl-5-methylpyrazol-1-yl)indol-1-yl]methyl]phenyl]-6,6-dimethyl-2,5-dihydropyridine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[[5-(3-carbamoyl-5-methylpyrazol-1-yl)indol-1-yl]methyl]phenyl]-6,6-dimethyl-2,5-dihydropyridine-1-carboxylic acid
PubChem CID175012223
Molecular FormulaC28H29N5O3
Molecular Weight483.57 g/mol
Exact Mass483.23
IUPAC Name4-[4-[[5-(3-carbamoyl-5-methylpyrazol-1-yl)indol-1-yl]methyl]phenyl]-6,6-dimethyl-2,5-dihydropyridine-1-carboxylic acid
SMILESCc1cc(C(N)=O)nn1-c1ccc2c(ccn2Cc2ccc(C3=CCN(C(=O)O)C(C)(C)C3)cc2)c1
InChIInChI=1S/C28H29N5O3/c1-18-14-24(26(29)34)30-33(18)23-8-9-25-21(15-23)10-12-31(25)17-19-4-6-20(7-5-19)22-11-13-32(27(35)36)28(2,3)16-22/h4-12,14-15H,13,16-17H2,1-3H3,(H2,29,34)(H,35,36)
InChIKeyJMXKEJSPQTWPBI-UHFFFAOYSA-N
XLogP4.83
TPSA106.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-[[4-[4-(hydroxymethyl)phenyl]phenyl]methyl]indol-5-yl]-5-methylpyrazole-3-carboxamide
CID 137457233
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
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-(2-hydroxyethylsulfanyl)phenyl]phenyl]methyl]indol-5-yl]-5-methylpyrazole-3-carboxamide
CID 137457345
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-(3-sulfamoylphenyl)phenyl]methyl]indol-5-yl]pyrazole-3-carboxamide
CID 137497546
1-[1-[[4-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]phenyl]methyl]indol-5-yl]-5-methylpyrazole-3-carboxamide
CID 137457593
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
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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-(3-carbamoyl-5-methylpyrazol-1-yl)indol-1-yl]methyl]phenyl]-6,6-dimethyl-2,5-dihydropyridine-1-carboxylic acid?
The IUPAC name of 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) is 4-[4-[[5-(3-carbamoyl-5-methylpyrazol-1-yl)indol-1-yl]methyl]phenyl]-6,6-dimethyl-2,5-dihydropyridine-1-carboxylic acid.
What is the SMILES notation for 4-[4-[[5-(3-carbamoyl-5-methylpyrazol-1-yl)indol-1-yl]methyl]phenyl]-6,6-dimethyl-2,5-dihydropyridine-1-carboxylic acid?
The canonical SMILES for 4-[4-[[5-(3-carbamoyl-5-methylpyrazol-1-yl)indol-1-yl]methyl]phenyl]-6,6-dimethyl-2,5-dihydropyridine-1-carboxylic acid is Cc1cc(C(N)=O)nn1-c1ccc2c(ccn2Cc2ccc(C3=CCN(C(=O)O)C(C)(C)C3)cc2)c1.
What is the InChIKey of 4-[4-[[5-(3-carbamoyl-5-methylpyrazol-1-yl)indol-1-yl]methyl]phenyl]-6,6-dimethyl-2,5-dihydropyridine-1-carboxylic acid?
The InChIKey is JMXKEJSPQTWPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O3/c1-18-14-24(26(29)34)30-33(18)23-8-9-25-21(15-23)10-12-31(25)17-19-4-6-20(7-5-19)22-11-13-32(27(35)36)28(2,3)16-22/h4-12,14-15H,13,16-17H2,1-3H3,(H2,29,34)(H,35,36).
What are the key properties of 4-[4-[[5-(3-carbamoyl-5-methylpyrazol-1-yl)indol-1-yl]methyl]phenyl]-6,6-dimethyl-2,5-dihydropyridine-1-carboxylic acid?
4-[4-[[5-(3-carbamoyl-5-methylpyrazol-1-yl)indol-1-yl]methyl]phenyl]-6,6-dimethyl-2,5-dihydropyridine-1-carboxylic acid has a molecular weight of 483.57 g/mol, XLogP of 4.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[5-(3-carbamoyl-5-methylpyrazol-1-yl)indol-1-yl]methyl]phenyl]-6,6-dimethyl-2,5-dihydropyridine-1-carboxylic acid is sourced from PubChem (CID 175012223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).