(3S)-1'-[(2-chlorophenyl)methyl]-5-propan-2-ylspiro[1H-indole-3,4'-5,7-dihydropyrazolo[5,4-b]pyridine]-2,6'-dione

C23H21ClN4O2 — CID 135953475

IUPAC(3S)-1'-[(2-chlorophenyl)methyl]-5-propan-2-ylspiro[1H-indole-3,4'-5,7-dihydropyrazolo[5,4-b]pyridine]-2,6'-dione
SMILESCC(C)c1ccc2c(c1)[C@]1(CC(=O)Nc3c1cnn3Cc1ccccc1Cl)C(=O)N2
InChIInChI=1S/C23H21ClN4O2/c1-13(2)14-7-8-19-16(9-14)23(22(30)26-19)10-20(29)27-21-17(23)11-25-28(21)12-15-5-3-4-6-18(15)24/h3-9,11,13H,10,12H2,1-2H3,(H,26,30)(H,27,29)/t23-/m0/s1
InChIKeyJJBBLEPOXFACIW-QHCPKHFHSA-N
MW420.90 g/mol
LogP4.29
Rot. Bonds3

About (3S)-1'-[(2-chlorophenyl)methyl]-5-propan-2-ylspiro[1H-indole-3,4'-5,7-dihydropyrazolo[5,4-b]pyridine]-2,6'-dione

(3S)-1'-[(2-chlorophenyl)methyl]-5-propan-2-ylspiro[1H-indole-3,4'-5,7-dihydropyrazolo[5,4-b]pyridine]-2,6'-dione (PubChem CID 135953475) has the molecular formula C23H21ClN4O2 and a molecular weight of 420.90 g/mol. Its IUPAC name is (3S)-1'-[(2-chlorophenyl)methyl]-5-propan-2-ylspiro[1H-indole-3,4'-5,7-dihydropyrazolo[5,4-b]pyridine]-2,6'-dione.

Molecular Properties

Compound Name(3S)-1'-[(2-chlorophenyl)methyl]-5-propan-2-ylspiro[1H-indole-3,4'-5,7-dihydropyrazolo[5,4-b]pyridine]-2,6'-dione
PubChem CID135953475
Molecular FormulaC23H21ClN4O2
Molecular Weight420.90 g/mol
Exact Mass420.14
IUPAC Name(3S)-1'-[(2-chlorophenyl)methyl]-5-propan-2-ylspiro[1H-indole-3,4'-5,7-dihydropyrazolo[5,4-b]pyridine]-2,6'-dione
SMILESCC(C)c1ccc2c(c1)[C@]1(CC(=O)Nc3c1cnn3Cc1ccccc1Cl)C(=O)N2
InChIInChI=1S/C23H21ClN4O2/c1-13(2)14-7-8-19-16(9-14)23(22(30)26-19)10-20(29)27-21-17(23)11-25-28(21)12-15-5-3-4-6-18(15)24/h3-9,11,13H,10,12H2,1-2H3,(H,26,30)(H,27,29)/t23-/m0/s1
InChIKeyJJBBLEPOXFACIW-QHCPKHFHSA-N
XLogP4.29
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.90
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-chlorophenyl)methyl]-1'-methyl-5'-propan-2-ylspiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-2',6-dione
CID 135654953
(3R)-1'-[(2-chlorophenyl)methyl]-7-methylspiro[1H-indole-3,4'-5,7-dihydropyrazolo[5,4-b]pyridine]-2,6'-dione
CID 135953827
1'-[(4-chlorophenyl)methyl]-5-methoxyspiro[1H-indole-3,4'-5,7-dihydropyrazolo[5,4-b]pyridine]-2,6'-dione
CID 136934952
6-chloro-1'-[(4-chlorophenyl)methyl]-5-fluorospiro[1H-indole-3,4'-5,7-dihydropyrazolo[5,4-b]pyridine]-2,6'-dione
CID 137121903
5-chloro-1'-[1-(4-chlorophenyl)-2-methylpropyl]spiro[1H-indole-3,4'-5,7-dihydropyrazolo[5,4-b]pyridine]-2,6'-dione
CID 136954869
(4R)-1-[(4-chlorophenyl)methyl]spiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,7'-5H-[1,3]dioxolo[4,5-f]indole]-6,6'-dione
CID 136954870
(3R)-4,6-dichloro-1'-propan-2-ylspiro[1H-indole-3,4'-5,7-dihydropyrazolo[5,4-b]pyridine]-2,6'-dione
CID 136899854
(3R)-1'-(2,5-dimethylphenyl)spiro[1H-indole-3,4'-5,7-dihydropyrazolo[5,4-b]pyridine]-2,6'-dione
CID 135902480
(3S)-7-chloro-1'-phenylspiro[1H-indole-3,4'-5,7-dihydropyrazolo[5,4-b]pyridine]-2,6'-dione
CID 135902236
(3R)-7-chloro-1'-phenylspiro[1H-indole-3,4'-5,7-dihydropyrazolo[5,4-b]pyridine]-2,6'-dione
CID 135902237
(3S)-7-chloro-1'-(2-methylphenyl)spiro[1H-indole-3,4'-5,7-dihydropyrazolo[5,4-b]pyridine]-2,6'-dione
CID 135950726
(3S)-4-chloro-1'-(4-methoxyphenyl)spiro[1H-indole-3,4'-5,7-dihydropyrazolo[5,4-b]pyridine]-2,6'-dione
CID 135950697

Frequently Asked Questions

What is the IUPAC name of (3S)-1'-[(2-chlorophenyl)methyl]-5-propan-2-ylspiro[1H-indole-3,4'-5,7-dihydropyrazolo[5,4-b]pyridine]-2,6'-dione?
The IUPAC name of (3S)-1'-[(2-chlorophenyl)methyl]-5-propan-2-ylspiro[1H-indole-3,4'-5,7-dihydropyrazolo[5,4-b]pyridine]-2,6'-dione (CID 135953475) is (3S)-1'-[(2-chlorophenyl)methyl]-5-propan-2-ylspiro[1H-indole-3,4'-5,7-dihydropyrazolo[5,4-b]pyridine]-2,6'-dione.
What is the SMILES notation for (3S)-1'-[(2-chlorophenyl)methyl]-5-propan-2-ylspiro[1H-indole-3,4'-5,7-dihydropyrazolo[5,4-b]pyridine]-2,6'-dione?
The canonical SMILES for (3S)-1'-[(2-chlorophenyl)methyl]-5-propan-2-ylspiro[1H-indole-3,4'-5,7-dihydropyrazolo[5,4-b]pyridine]-2,6'-dione is CC(C)c1ccc2c(c1)[C@]1(CC(=O)Nc3c1cnn3Cc1ccccc1Cl)C(=O)N2.
What is the InChIKey of (3S)-1'-[(2-chlorophenyl)methyl]-5-propan-2-ylspiro[1H-indole-3,4'-5,7-dihydropyrazolo[5,4-b]pyridine]-2,6'-dione?
The InChIKey is JJBBLEPOXFACIW-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H21ClN4O2/c1-13(2)14-7-8-19-16(9-14)23(22(30)26-19)10-20(29)27-21-17(23)11-25-28(21)12-15-5-3-4-6-18(15)24/h3-9,11,13H,10,12H2,1-2H3,(H,26,30)(H,27,29)/t23-/m0/s1.
What are the key properties of (3S)-1'-[(2-chlorophenyl)methyl]-5-propan-2-ylspiro[1H-indole-3,4'-5,7-dihydropyrazolo[5,4-b]pyridine]-2,6'-dione?
(3S)-1'-[(2-chlorophenyl)methyl]-5-propan-2-ylspiro[1H-indole-3,4'-5,7-dihydropyrazolo[5,4-b]pyridine]-2,6'-dione has a molecular weight of 420.90 g/mol, XLogP of 4.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1'-[(2-chlorophenyl)methyl]-5-propan-2-ylspiro[1H-indole-3,4'-5,7-dihydropyrazolo[5,4-b]pyridine]-2,6'-dione is sourced from PubChem (CID 135953475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).