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

C21H14ClN5O2 — CID 1219386

IUPAC(3R)-6'-amino-6-chloro-3'-methyl-2-oxo-1'-phenylspiro[1H-indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile
SMILESCc1nn(-c2ccccc2)c2c1[C@@]1(C(=O)Nc3cc(Cl)ccc31)C(C#N)=C(N)O2
InChIInChI=1S/C21H14ClN5O2/c1-11-17-19(27(26-11)13-5-3-2-4-6-13)29-18(24)15(10-23)21(17)14-8-7-12(22)9-16(14)25-20(21)28/h2-9H,24H2,1H3,(H,25,28)/t21-/m0/s1
InChIKeySMHCWLPYRGBYHS-NRFANRHFSA-N
MW403.83 g/mol
LogP3.16
Rot. Bonds1

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

(3R)-6'-amino-6-chloro-3'-methyl-2-oxo-1'-phenylspiro[1H-indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile (PubChem CID 1219386) has the molecular formula C21H14ClN5O2 and a molecular weight of 403.83 g/mol. Its IUPAC name is (3R)-6'-amino-6-chloro-3'-methyl-2-oxo-1'-phenylspiro[1H-indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile.

Molecular Properties

Compound Name(3R)-6'-amino-6-chloro-3'-methyl-2-oxo-1'-phenylspiro[1H-indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile
PubChem CID1219386
Molecular FormulaC21H14ClN5O2
Molecular Weight403.83 g/mol
Exact Mass403.08
IUPAC Name(3R)-6'-amino-6-chloro-3'-methyl-2-oxo-1'-phenylspiro[1H-indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile
SMILESCc1nn(-c2ccccc2)c2c1[C@@]1(C(=O)Nc3cc(Cl)ccc31)C(C#N)=C(N)O2
InChIInChI=1S/C21H14ClN5O2/c1-11-17-19(27(26-11)13-5-3-2-4-6-13)29-18(24)15(10-23)21(17)14-8-7-12(22)9-16(14)25-20(21)28/h2-9H,24H2,1H3,(H,25,28)/t21-/m0/s1
InChIKeySMHCWLPYRGBYHS-NRFANRHFSA-N
XLogP3.16
TPSA105.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.83
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-6'-amino-6-chloro-3'-methyl-2-oxo-1'-phenylspiro[1H-indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile
CID 1219385
(3R)-6'-amino-5-bromo-3'-methyl-2-oxo-1'-phenylspiro[1H-indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile
CID 1035483
6'-amino-7-ethyl-3'-methyl-2-oxo-1'-phenylspiro[1H-indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile
CID 2961171
(3S)-6'-amino-1-[(2,4-dichlorophenyl)methyl]-3'-methyl-2-oxo-1'-phenylspiro[indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile
CID 2000184
6'-amino-2-oxo-1',3'-diphenylspiro[1H-indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile
CID 15094138
(3R)-6'-amino-1,3'-dimethyl-2-oxo-1'-phenylspiro[indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile
CID 1293742
(3S)-6'-amino-1,3'-dimethyl-2-oxo-1'-phenylspiro[indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile
CID 1293740
(4R)-6-amino-3,3'-dimethyl-5'-oxo-1,1'-diphenylspiro[pyrano[3,2-d]pyrazole-4,4'-pyrazole]-5-carbonitrile
CID 9497606
(3R)-6'-amino-1-ethyl-3'-methyl-2-oxo-1'-phenylspiro[indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile
CID 7177430
(3R)-6'-amino-3'-methyl-1-[(4-methylphenyl)methyl]-2-oxo-1'-phenylspiro[indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile
CID 2024411
6'-amino-6-methoxy-3',9,11,11-tetramethyl-2-oxo-1'-phenylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile
CID 2953063
6'-amino-3'-methyl-1-(morpholin-4-ylmethyl)-2-oxo-1'-phenylspiro[indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile
CID 21232999

Frequently Asked Questions

What is the IUPAC name of (3R)-6'-amino-6-chloro-3'-methyl-2-oxo-1'-phenylspiro[1H-indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile?
The IUPAC name of (3R)-6'-amino-6-chloro-3'-methyl-2-oxo-1'-phenylspiro[1H-indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile (CID 1219386) is (3R)-6'-amino-6-chloro-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-6-chloro-3'-methyl-2-oxo-1'-phenylspiro[1H-indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile?
The canonical SMILES for (3R)-6'-amino-6-chloro-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)Nc3cc(Cl)ccc31)C(C#N)=C(N)O2.
What is the InChIKey of (3R)-6'-amino-6-chloro-3'-methyl-2-oxo-1'-phenylspiro[1H-indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile?
The InChIKey is SMHCWLPYRGBYHS-NRFANRHFSA-N. The full InChI is InChI=1S/C21H14ClN5O2/c1-11-17-19(27(26-11)13-5-3-2-4-6-13)29-18(24)15(10-23)21(17)14-8-7-12(22)9-16(14)25-20(21)28/h2-9H,24H2,1H3,(H,25,28)/t21-/m0/s1.
What are the key properties of (3R)-6'-amino-6-chloro-3'-methyl-2-oxo-1'-phenylspiro[1H-indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile?
(3R)-6'-amino-6-chloro-3'-methyl-2-oxo-1'-phenylspiro[1H-indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile has a molecular weight of 403.83 g/mol, XLogP of 3.16, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6'-amino-6-chloro-3'-methyl-2-oxo-1'-phenylspiro[1H-indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile is sourced from PubChem (CID 1219386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).