6'-amino-6-bromo-3',5-dimethyl-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-5'-carbonitrile

C16H12BrN5O2 — CID 4266586

IUPAC6'-amino-6-bromo-3',5-dimethyl-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-5'-carbonitrile
SMILESCc1cc2c(cc1Br)NC(=O)C21C(C#N)=C(N)Oc2n[nH]c(C)c21
InChIInChI=1S/C16H12BrN5O2/c1-6-3-8-11(4-10(6)17)20-15(23)16(8)9(5-18)13(19)24-14-12(16)7(2)21-22-14/h3-4H,19H2,1-2H3,(H,20,23)(H,21,22)
InChIKeyXWVJDGPFIDMSNC-UHFFFAOYSA-N
MW386.21 g/mol
LogP2.11
Rot. Bonds

About 6'-amino-6-bromo-3',5-dimethyl-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-5'-carbonitrile

6'-amino-6-bromo-3',5-dimethyl-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-5'-carbonitrile (PubChem CID 4266586) has the molecular formula C16H12BrN5O2 and a molecular weight of 386.21 g/mol. Its IUPAC name is 6'-amino-6-bromo-3',5-dimethyl-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-5'-carbonitrile.

Molecular Properties

Compound Name6'-amino-6-bromo-3',5-dimethyl-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-5'-carbonitrile
PubChem CID4266586
Molecular FormulaC16H12BrN5O2
Molecular Weight386.21 g/mol
Exact Mass385.02
IUPAC Name6'-amino-6-bromo-3',5-dimethyl-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-5'-carbonitrile
SMILESCc1cc2c(cc1Br)NC(=O)C21C(C#N)=C(N)Oc2n[nH]c(C)c21
InChIInChI=1S/C16H12BrN5O2/c1-6-3-8-11(4-10(6)17)20-15(23)16(8)9(5-18)13(19)24-14-12(16)7(2)21-22-14/h3-4H,19H2,1-2H3,(H,20,23)(H,21,22)
InChIKeyXWVJDGPFIDMSNC-UHFFFAOYSA-N
XLogP2.11
TPSA116.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.21
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6'-amino-6-bromo-3',5-dimethyl-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-5'-carbonitrile?
The IUPAC name of 6'-amino-6-bromo-3',5-dimethyl-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-5'-carbonitrile (CID 4266586) is 6'-amino-6-bromo-3',5-dimethyl-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-5'-carbonitrile.
What is the SMILES notation for 6'-amino-6-bromo-3',5-dimethyl-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-5'-carbonitrile?
The canonical SMILES for 6'-amino-6-bromo-3',5-dimethyl-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-5'-carbonitrile is Cc1cc2c(cc1Br)NC(=O)C21C(C#N)=C(N)Oc2n[nH]c(C)c21.
What is the InChIKey of 6'-amino-6-bromo-3',5-dimethyl-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-5'-carbonitrile?
The InChIKey is XWVJDGPFIDMSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN5O2/c1-6-3-8-11(4-10(6)17)20-15(23)16(8)9(5-18)13(19)24-14-12(16)7(2)21-22-14/h3-4H,19H2,1-2H3,(H,20,23)(H,21,22).
What are the key properties of 6'-amino-6-bromo-3',5-dimethyl-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-5'-carbonitrile?
6'-amino-6-bromo-3',5-dimethyl-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-5'-carbonitrile has a molecular weight of 386.21 g/mol, XLogP of 2.11, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6'-amino-6-bromo-3',5-dimethyl-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-5'-carbonitrile is sourced from PubChem (CID 4266586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).