3-[5-(1-methylindole-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid

C20H22N4O3 — CID 56882862

IUPAC3-[5-(1-methylindole-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
SMILESCn1cc(C(=O)N2CCCn3nc(CCC(=O)O)cc3C2)c2ccccc21
InChIInChI=1S/C20H22N4O3/c1-22-13-17(16-5-2-3-6-18(16)22)20(27)23-9-4-10-24-15(12-23)11-14(21-24)7-8-19(25)26/h2-3,5-6,11,13H,4,7-10,12H2,1H3,(H,25,26)
InChIKeyRNMCGROARLKSOH-UHFFFAOYSA-N
MW366.42 g/mol
LogP2.44
Rot. Bonds4

About 3-[5-(1-methylindole-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid

3-[5-(1-methylindole-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid (PubChem CID 56882862) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is 3-[5-(1-methylindole-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(1-methylindole-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
PubChem CID56882862
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Name3-[5-(1-methylindole-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
SMILESCn1cc(C(=O)N2CCCn3nc(CCC(=O)O)cc3C2)c2ccccc21
InChIInChI=1S/C20H22N4O3/c1-22-13-17(16-5-2-3-6-18(16)22)20(27)23-9-4-10-24-15(12-23)11-14(21-24)7-8-19(25)26/h2-3,5-6,11,13H,4,7-10,12H2,1H3,(H,25,26)
InChIKeyRNMCGROARLKSOH-UHFFFAOYSA-N
XLogP2.44
TPSA80.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[5-(4-oxo-1H-quinoline-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
CID 72902550
azetidin-1-yl-(1-methylindol-3-yl)methanone
CID 17458441
3-[5-(4-phenylbutanoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
CID 56901413
(1-methylindol-3-yl)-pyrrolidin-1-ylmethanone
CID 4207786
3-[5-[2-(1,2,4-triazol-4-yl)pyridine-4-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
CID 72858658
3-[5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
CID 112547163
3-[5-(3-methyltriazolo[4,5-b]pyridine-6-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
CID 56887020
3-[5-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
CID 72896986
1-[4-(1-methylindole-3-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110805536
3-[5-[2-(1H-1,2,4-triazol-5-yl)benzoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
CID 56902866
3-[5-[2-(3-hydroxyphenyl)acetyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
CID 70771122
3-[5-(2,4-dimethoxybenzoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
CID 56888003

Frequently Asked Questions

What is the IUPAC name of 3-[5-(1-methylindole-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid?
The IUPAC name of 3-[5-(1-methylindole-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid (CID 56882862) is 3-[5-(1-methylindole-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-(1-methylindole-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid?
The canonical SMILES for 3-[5-(1-methylindole-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid is Cn1cc(C(=O)N2CCCn3nc(CCC(=O)O)cc3C2)c2ccccc21.
What is the InChIKey of 3-[5-(1-methylindole-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid?
The InChIKey is RNMCGROARLKSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-22-13-17(16-5-2-3-6-18(16)22)20(27)23-9-4-10-24-15(12-23)11-14(21-24)7-8-19(25)26/h2-3,5-6,11,13H,4,7-10,12H2,1H3,(H,25,26).
What are the key properties of 3-[5-(1-methylindole-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid?
3-[5-(1-methylindole-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid has a molecular weight of 366.42 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1-methylindole-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid is sourced from PubChem (CID 56882862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).