methyl 2-[(4S)-6-amino-1'-[(4-chlorophenyl)methyl]-5-cyano-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-3-yl]acetate

C24H18ClN5O4 — CID 1397928

IUPACmethyl 2-[(4S)-6-amino-1'-[(4-chlorophenyl)methyl]-5-cyano-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-3-yl]acetate
SMILESCOC(=O)Cc1[nH]nc2c1[C@@]1(C(=O)N(Cc3ccc(Cl)cc3)c3ccccc31)C(C#N)=C(N)O2
InChIInChI=1S/C24H18ClN5O4/c1-33-19(31)10-17-20-22(29-28-17)34-21(27)16(11-26)24(20)15-4-2-3-5-18(15)30(23(24)32)12-13-6-8-14(25)9-7-13/h2-9H,10,12,27H2,1H3,(H,28,29)/t24-/m0/s1
InChIKeyRMXGRJAGXORPKK-DEOSSOPVSA-N
MW475.89 g/mol
LogP2.70
Rot. Bonds4

About methyl 2-[(4S)-6-amino-1'-[(4-chlorophenyl)methyl]-5-cyano-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-3-yl]acetate

methyl 2-[(4S)-6-amino-1'-[(4-chlorophenyl)methyl]-5-cyano-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-3-yl]acetate (PubChem CID 1397928) has the molecular formula C24H18ClN5O4 and a molecular weight of 475.89 g/mol. Its IUPAC name is methyl 2-[(4S)-6-amino-1'-[(4-chlorophenyl)methyl]-5-cyano-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(4S)-6-amino-1'-[(4-chlorophenyl)methyl]-5-cyano-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-3-yl]acetate
PubChem CID1397928
Molecular FormulaC24H18ClN5O4
Molecular Weight475.89 g/mol
Exact Mass475.10
IUPAC Namemethyl 2-[(4S)-6-amino-1'-[(4-chlorophenyl)methyl]-5-cyano-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-3-yl]acetate
SMILESCOC(=O)Cc1[nH]nc2c1[C@@]1(C(=O)N(Cc3ccc(Cl)cc3)c3ccccc31)C(C#N)=C(N)O2
InChIInChI=1S/C24H18ClN5O4/c1-33-19(31)10-17-20-22(29-28-17)34-21(27)16(11-26)24(20)15-4-2-3-5-18(15)30(23(24)32)12-13-6-8-14(25)9-7-13/h2-9H,10,12,27H2,1H3,(H,28,29)/t24-/m0/s1
InChIKeyRMXGRJAGXORPKK-DEOSSOPVSA-N
XLogP2.70
TPSA134.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.89
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[(4S)-6-amino-1'-[(4-chlorophenyl)methyl]-5-cyano-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-3-yl]acetate with MolForge

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Related Compounds

(4S)-6-amino-1'-[(4-chlorophenyl)methyl]-3-(methoxymethyl)-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 40732117
6-amino-1'-benzyl-3-ethyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 2961924
6-amino-1'-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 3480129
6-amino-1'-benzyl-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 3154828
6-amino-1'-[(4-methylphenyl)methyl]-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 3926707
6-amino-1'-[(3,4-dichlorophenyl)methyl]-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 3918089
methyl 2-[6-amino-5-cyano-3-(4-methylphenyl)-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-1'-yl]acetate
CID 3649430
(4S)-6-amino-1'-[(4-fluorophenyl)methyl]-2'-oxo-3-phenylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 1402881
(4R)-6-amino-1'-ethyl-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 941592
(4S)-6-amino-1'-[(3-fluorophenyl)methyl]-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 1392360
methyl 2-(6-amino-5-cyano-2'-oxo-3-thiophen-2-ylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-1'-yl)acetate
CID 3235943
6-amino-3-methyl-1'-[(3-methylphenyl)methyl]-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 23475422

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4S)-6-amino-1'-[(4-chlorophenyl)methyl]-5-cyano-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-3-yl]acetate?
The IUPAC name of methyl 2-[(4S)-6-amino-1'-[(4-chlorophenyl)methyl]-5-cyano-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-3-yl]acetate (CID 1397928) is methyl 2-[(4S)-6-amino-1'-[(4-chlorophenyl)methyl]-5-cyano-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-3-yl]acetate.
What is the SMILES notation for methyl 2-[(4S)-6-amino-1'-[(4-chlorophenyl)methyl]-5-cyano-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-3-yl]acetate?
The canonical SMILES for methyl 2-[(4S)-6-amino-1'-[(4-chlorophenyl)methyl]-5-cyano-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-3-yl]acetate is COC(=O)Cc1[nH]nc2c1[C@@]1(C(=O)N(Cc3ccc(Cl)cc3)c3ccccc31)C(C#N)=C(N)O2.
What is the InChIKey of methyl 2-[(4S)-6-amino-1'-[(4-chlorophenyl)methyl]-5-cyano-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-3-yl]acetate?
The InChIKey is RMXGRJAGXORPKK-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H18ClN5O4/c1-33-19(31)10-17-20-22(29-28-17)34-21(27)16(11-26)24(20)15-4-2-3-5-18(15)30(23(24)32)12-13-6-8-14(25)9-7-13/h2-9H,10,12,27H2,1H3,(H,28,29)/t24-/m0/s1.
What are the key properties of methyl 2-[(4S)-6-amino-1'-[(4-chlorophenyl)methyl]-5-cyano-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-3-yl]acetate?
methyl 2-[(4S)-6-amino-1'-[(4-chlorophenyl)methyl]-5-cyano-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-3-yl]acetate has a molecular weight of 475.89 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4S)-6-amino-1'-[(4-chlorophenyl)methyl]-5-cyano-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-3-yl]acetate is sourced from PubChem (CID 1397928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).