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

C28H19Cl2N5O2 — CID 2000184

IUPAC(3S)-6'-amino-1-[(2,4-dichlorophenyl)methyl]-3'-methyl-2-oxo-1'-phenylspiro[indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile
SMILESCc1nn(-c2ccccc2)c2c1[C@]1(C(=O)N(Cc3ccc(Cl)cc3Cl)c3ccccc31)C(C#N)=C(N)O2
InChIInChI=1S/C28H19Cl2N5O2/c1-16-24-26(35(33-16)19-7-3-2-4-8-19)37-25(32)21(14-31)28(24)20-9-5-6-10-23(20)34(27(28)36)15-17-11-12-18(29)13-22(17)30/h2-13H,15,32H2,1H3/t28-/m1/s1
InChIKeyIOZKAGHZVUDPAW-MUUNZHRXSA-N
MW528.40 g/mol
LogP5.41
Rot. Bonds3

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

(3S)-6'-amino-1-[(2,4-dichlorophenyl)methyl]-3'-methyl-2-oxo-1'-phenylspiro[indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile (PubChem CID 2000184) has the molecular formula C28H19Cl2N5O2 and a molecular weight of 528.40 g/mol. Its IUPAC name is (3S)-6'-amino-1-[(2,4-dichlorophenyl)methyl]-3'-methyl-2-oxo-1'-phenylspiro[indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile.

Molecular Properties

Compound Name(3S)-6'-amino-1-[(2,4-dichlorophenyl)methyl]-3'-methyl-2-oxo-1'-phenylspiro[indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile
PubChem CID2000184
Molecular FormulaC28H19Cl2N5O2
Molecular Weight528.40 g/mol
Exact Mass527.09
IUPAC Name(3S)-6'-amino-1-[(2,4-dichlorophenyl)methyl]-3'-methyl-2-oxo-1'-phenylspiro[indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile
SMILESCc1nn(-c2ccccc2)c2c1[C@]1(C(=O)N(Cc3ccc(Cl)cc3Cl)c3ccccc31)C(C#N)=C(N)O2
InChIInChI=1S/C28H19Cl2N5O2/c1-16-24-26(35(33-16)19-7-3-2-4-8-19)37-25(32)21(14-31)28(24)20-9-5-6-10-23(20)34(27(28)36)15-17-11-12-18(29)13-22(17)30/h2-13H,15,32H2,1H3/t28-/m1/s1
InChIKeyIOZKAGHZVUDPAW-MUUNZHRXSA-N
XLogP5.41
TPSA97.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.40
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(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
(3R)-6'-amino-1-ethyl-3'-methyl-2-oxo-1'-phenylspiro[indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile
CID 7177430
(3S)-6'-amino-1-[(2-chlorophenyl)methyl]-2-oxo-1'-phenyl-3'-propylspiro[indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile
CID 2004459
(3S)-6'-amino-1,3'-dimethyl-2-oxo-1'-phenylspiro[indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile
CID 1293740
(3R)-6'-amino-1,3'-dimethyl-2-oxo-1'-phenylspiro[indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile
CID 1293742
6'-amino-3'-methyl-1-(morpholin-4-ylmethyl)-2-oxo-1'-phenylspiro[indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile
CID 21232999
(3R)-6'-amino-6-chloro-3'-methyl-2-oxo-1'-phenylspiro[1H-indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile
CID 1219386
(3S)-6'-amino-6-chloro-3'-methyl-2-oxo-1'-phenylspiro[1H-indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile
CID 1219385
6'-amino-7-ethyl-3'-methyl-2-oxo-1'-phenylspiro[1H-indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile
CID 2961171
2-[(3R)-6'-amino-5'-cyano-2-oxo-1',3'-diphenylspiro[indole-3,4'-pyrano[3,2-d]pyrazole]-1-yl]acetamide
CID 40906968
(3S)-2'-amino-1-[(2-chlorophenyl)methyl]-6',7'-dimethyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]pyridine]-3'-carbonitrile
CID 41194033
(4R)-6-amino-3,3'-dimethyl-5'-oxo-1,1'-diphenylspiro[pyrano[3,2-d]pyrazole-4,4'-pyrazole]-5-carbonitrile
CID 9497606

Frequently Asked Questions

What is the IUPAC name of (3S)-6'-amino-1-[(2,4-dichlorophenyl)methyl]-3'-methyl-2-oxo-1'-phenylspiro[indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile?
The IUPAC name of (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) is (3S)-6'-amino-1-[(2,4-dichlorophenyl)methyl]-3'-methyl-2-oxo-1'-phenylspiro[indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile.
What is the SMILES notation for (3S)-6'-amino-1-[(2,4-dichlorophenyl)methyl]-3'-methyl-2-oxo-1'-phenylspiro[indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile?
The canonical SMILES for (3S)-6'-amino-1-[(2,4-dichlorophenyl)methyl]-3'-methyl-2-oxo-1'-phenylspiro[indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile is Cc1nn(-c2ccccc2)c2c1[C@]1(C(=O)N(Cc3ccc(Cl)cc3Cl)c3ccccc31)C(C#N)=C(N)O2.
What is the InChIKey of (3S)-6'-amino-1-[(2,4-dichlorophenyl)methyl]-3'-methyl-2-oxo-1'-phenylspiro[indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile?
The InChIKey is IOZKAGHZVUDPAW-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H19Cl2N5O2/c1-16-24-26(35(33-16)19-7-3-2-4-8-19)37-25(32)21(14-31)28(24)20-9-5-6-10-23(20)34(27(28)36)15-17-11-12-18(29)13-22(17)30/h2-13H,15,32H2,1H3/t28-/m1/s1.
What are the key properties of (3S)-6'-amino-1-[(2,4-dichlorophenyl)methyl]-3'-methyl-2-oxo-1'-phenylspiro[indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile?
(3S)-6'-amino-1-[(2,4-dichlorophenyl)methyl]-3'-methyl-2-oxo-1'-phenylspiro[indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile has a molecular weight of 528.40 g/mol, XLogP of 5.41, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6'-amino-1-[(2,4-dichlorophenyl)methyl]-3'-methyl-2-oxo-1'-phenylspiro[indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile is sourced from PubChem (CID 2000184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).