(3R)-6'-amino-5-bromo-3'-methyl-2-oxo-1'-phenylspiro[1H-indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile

C21H14BrN5O2 — CID 1035483

IUPAC(3R)-6'-amino-5-bromo-3'-methyl-2-oxo-1'-phenylspiro[1H-indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile
SMILESCc1nn(-c2ccccc2)c2c1[C@@]1(C(=O)Nc3ccc(Br)cc31)C(C#N)=C(N)O2
InChIInChI=1S/C21H14BrN5O2/c1-11-17-19(27(26-11)13-5-3-2-4-6-13)29-18(24)15(10-23)21(17)14-9-12(22)7-8-16(14)25-20(21)28/h2-9H,24H2,1H3,(H,25,28)/t21-/m0/s1
InChIKeyCOSLWLUBCYMNKS-NRFANRHFSA-N
MW448.28 g/mol
LogP3.27
Rot. Bonds1

About (3R)-6'-amino-5-bromo-3'-methyl-2-oxo-1'-phenylspiro[1H-indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile

(3R)-6'-amino-5-bromo-3'-methyl-2-oxo-1'-phenylspiro[1H-indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile (PubChem CID 1035483) has the molecular formula C21H14BrN5O2 and a molecular weight of 448.28 g/mol. Its IUPAC name is (3R)-6'-amino-5-bromo-3'-methyl-2-oxo-1'-phenylspiro[1H-indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile.

Molecular Properties

Compound Name(3R)-6'-amino-5-bromo-3'-methyl-2-oxo-1'-phenylspiro[1H-indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile
PubChem CID1035483
Molecular FormulaC21H14BrN5O2
Molecular Weight448.28 g/mol
Exact Mass447.03
IUPAC Name(3R)-6'-amino-5-bromo-3'-methyl-2-oxo-1'-phenylspiro[1H-indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile
SMILESCc1nn(-c2ccccc2)c2c1[C@@]1(C(=O)Nc3ccc(Br)cc31)C(C#N)=C(N)O2
InChIInChI=1S/C21H14BrN5O2/c1-11-17-19(27(26-11)13-5-3-2-4-6-13)29-18(24)15(10-23)21(17)14-9-12(22)7-8-16(14)25-20(21)28/h2-9H,24H2,1H3,(H,25,28)/t21-/m0/s1
InChIKeyCOSLWLUBCYMNKS-NRFANRHFSA-N
XLogP3.27
TPSA105.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.28
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-6'-amino-5-bromo-3'-methyl-2-oxo-1'-phenylspiro[1H-indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile?
The IUPAC name of (3R)-6'-amino-5-bromo-3'-methyl-2-oxo-1'-phenylspiro[1H-indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile (CID 1035483) is (3R)-6'-amino-5-bromo-3'-methyl-2-oxo-1'-phenylspiro[1H-indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile.
What is the SMILES notation for (3R)-6'-amino-5-bromo-3'-methyl-2-oxo-1'-phenylspiro[1H-indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile?
The canonical SMILES for (3R)-6'-amino-5-bromo-3'-methyl-2-oxo-1'-phenylspiro[1H-indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile is Cc1nn(-c2ccccc2)c2c1[C@@]1(C(=O)Nc3ccc(Br)cc31)C(C#N)=C(N)O2.
What is the InChIKey of (3R)-6'-amino-5-bromo-3'-methyl-2-oxo-1'-phenylspiro[1H-indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile?
The InChIKey is COSLWLUBCYMNKS-NRFANRHFSA-N. The full InChI is InChI=1S/C21H14BrN5O2/c1-11-17-19(27(26-11)13-5-3-2-4-6-13)29-18(24)15(10-23)21(17)14-9-12(22)7-8-16(14)25-20(21)28/h2-9H,24H2,1H3,(H,25,28)/t21-/m0/s1.
What are the key properties of (3R)-6'-amino-5-bromo-3'-methyl-2-oxo-1'-phenylspiro[1H-indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile?
(3R)-6'-amino-5-bromo-3'-methyl-2-oxo-1'-phenylspiro[1H-indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile has a molecular weight of 448.28 g/mol, XLogP of 3.27, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6'-amino-5-bromo-3'-methyl-2-oxo-1'-phenylspiro[1H-indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile is sourced from PubChem (CID 1035483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).