2-[3-carbamoyl-5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)indol-1-yl]acetic acid

C17H16N4O3 — CID 126623417

IUPAC2-[3-carbamoyl-5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)indol-1-yl]acetic acid
SMILESNC(=O)c1cn(CC(=O)O)c2ccc(-c3cnn4c3CCC4)cc12
InChIInChI=1S/C17H16N4O3/c18-17(24)13-8-20(9-16(22)23)14-4-3-10(6-11(13)14)12-7-19-21-5-1-2-15(12)21/h3-4,6-8H,1-2,5,9H2,(H2,18,24)(H,22,23)
InChIKeyRGEQNBSKGMEYAR-UHFFFAOYSA-N
MW324.34 g/mol
LogP1.63
Rot. Bonds4

About 2-[3-carbamoyl-5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)indol-1-yl]acetic acid

2-[3-carbamoyl-5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)indol-1-yl]acetic acid (PubChem CID 126623417) has the molecular formula C17H16N4O3 and a molecular weight of 324.34 g/mol. Its IUPAC name is 2-[3-carbamoyl-5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-carbamoyl-5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)indol-1-yl]acetic acid
PubChem CID126623417
Molecular FormulaC17H16N4O3
Molecular Weight324.34 g/mol
Exact Mass324.12
IUPAC Name2-[3-carbamoyl-5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)indol-1-yl]acetic acid
SMILESNC(=O)c1cn(CC(=O)O)c2ccc(-c3cnn4c3CCC4)cc12
InChIInChI=1S/C17H16N4O3/c18-17(24)13-8-20(9-16(22)23)14-4-3-10(6-11(13)14)12-7-19-21-5-1-2-15(12)21/h3-4,6-8H,1-2,5,9H2,(H2,18,24)(H,22,23)
InChIKeyRGEQNBSKGMEYAR-UHFFFAOYSA-N
XLogP1.63
TPSA103.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-carbamoyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetic acid
CID 130299828
2-[3-acetyl-5-(5-chloro-6-methyl-3-pyridinyl)indol-1-yl]acetic acid
CID 126643069
6-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)pyrazolo[1,5-a]pyrazine-3-carboxylic acid
CID 170635406
1-(carboxymethyl)indole-3-carboxylic acid
CID 14914502
2-(3-acetyl-5-bromoindol-1-yl)acetic acid
CID 83948120
4-(carboxymethyl)-2,3-dihydro-1H-cyclopenta[b]indole-7-carboxylic acid
CID 83948273
3-(3-chloro-4-methylsulfanylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine
CID 123588089
1-[2-[(2S)-5-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]azepan-1-yl]-2-oxoethyl]-5-(6-methyl-3-pyridinyl)indole-3-carboxamide
CID 126623979
2-[5-tert-butyl-3-(2-pyrrolidin-1-ylethyl)indol-1-yl]acetic acid
CID 83947640
1-(2-hydroxyethyl)-5-methylindole-3-carboxamide
CID 173096651
5-(2,4-difluorophenyl)-1-ethylindole-3-carboxylic acid
CID 172654774
2-[3-(1-benzothiophene-2-carbonyl)-5-(4-methylphenyl)indol-1-yl]acetic acid
CID 10410149

Frequently Asked Questions

What is the IUPAC name of 2-[3-carbamoyl-5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)indol-1-yl]acetic acid?
The IUPAC name of 2-[3-carbamoyl-5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)indol-1-yl]acetic acid (CID 126623417) is 2-[3-carbamoyl-5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)indol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-carbamoyl-5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)indol-1-yl]acetic acid?
The canonical SMILES for 2-[3-carbamoyl-5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)indol-1-yl]acetic acid is NC(=O)c1cn(CC(=O)O)c2ccc(-c3cnn4c3CCC4)cc12.
What is the InChIKey of 2-[3-carbamoyl-5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)indol-1-yl]acetic acid?
The InChIKey is RGEQNBSKGMEYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3/c18-17(24)13-8-20(9-16(22)23)14-4-3-10(6-11(13)14)12-7-19-21-5-1-2-15(12)21/h3-4,6-8H,1-2,5,9H2,(H2,18,24)(H,22,23).
What are the key properties of 2-[3-carbamoyl-5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)indol-1-yl]acetic acid?
2-[3-carbamoyl-5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)indol-1-yl]acetic acid has a molecular weight of 324.34 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-carbamoyl-5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)indol-1-yl]acetic acid is sourced from PubChem (CID 126623417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).