1-(4-chlorophenyl)-1'-prop-2-ynylspiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-2',6-dione

C22H15ClN4O2 — CID 135655777

IUPAC1-(4-chlorophenyl)-1'-prop-2-ynylspiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-2',6-dione
SMILESC#CCN1C(=O)C2(CC(=O)Nc3c2cnn3-c2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C22H15ClN4O2/c1-2-11-26-18-6-4-3-5-16(18)22(21(26)29)12-19(28)25-20-17(22)13-24-27(20)15-9-7-14(23)8-10-15/h1,3-10,13H,11-12H2,(H,25,28)
InChIKeyBMRWODDENSQJRC-UHFFFAOYSA-N
MW402.84 g/mol
LogP3.13
Rot. Bonds2

About 1-(4-chlorophenyl)-1'-prop-2-ynylspiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-2',6-dione

1-(4-chlorophenyl)-1'-prop-2-ynylspiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-2',6-dione (PubChem CID 135655777) has the molecular formula C22H15ClN4O2 and a molecular weight of 402.84 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-1'-prop-2-ynylspiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-2',6-dione.

Molecular Properties

Compound Name1-(4-chlorophenyl)-1'-prop-2-ynylspiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-2',6-dione
PubChem CID135655777
Molecular FormulaC22H15ClN4O2
Molecular Weight402.84 g/mol
Exact Mass402.09
IUPAC Name1-(4-chlorophenyl)-1'-prop-2-ynylspiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-2',6-dione
SMILESC#CCN1C(=O)C2(CC(=O)Nc3c2cnn3-c2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C22H15ClN4O2/c1-2-11-26-18-6-4-3-5-16(18)22(21(26)29)12-19(28)25-20-17(22)13-24-27(20)15-9-7-14(23)8-10-15/h1,3-10,13H,11-12H2,(H,25,28)
InChIKeyBMRWODDENSQJRC-UHFFFAOYSA-N
XLogP3.13
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.84
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-1'-prop-2-ynylspiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-2',6-dione?
The IUPAC name of 1-(4-chlorophenyl)-1'-prop-2-ynylspiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-2',6-dione (CID 135655777) is 1-(4-chlorophenyl)-1'-prop-2-ynylspiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-2',6-dione.
What is the SMILES notation for 1-(4-chlorophenyl)-1'-prop-2-ynylspiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-2',6-dione?
The canonical SMILES for 1-(4-chlorophenyl)-1'-prop-2-ynylspiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-2',6-dione is C#CCN1C(=O)C2(CC(=O)Nc3c2cnn3-c2ccc(Cl)cc2)c2ccccc21.
What is the InChIKey of 1-(4-chlorophenyl)-1'-prop-2-ynylspiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-2',6-dione?
The InChIKey is BMRWODDENSQJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN4O2/c1-2-11-26-18-6-4-3-5-16(18)22(21(26)29)12-19(28)25-20-17(22)13-24-27(20)15-9-7-14(23)8-10-15/h1,3-10,13H,11-12H2,(H,25,28).
What are the key properties of 1-(4-chlorophenyl)-1'-prop-2-ynylspiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-2',6-dione?
1-(4-chlorophenyl)-1'-prop-2-ynylspiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-2',6-dione has a molecular weight of 402.84 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-1'-prop-2-ynylspiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-2',6-dione is sourced from PubChem (CID 135655777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).