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

C23H19ClN4O4 — CID 1395745

IUPACmethyl (4S)-6-amino-1'-[(2-chlorophenyl)methyl]-3-methyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate
SMILESCOC(=O)C1=C(N)Oc2n[nH]c(C)c2[C@]12C(=O)N(Cc1ccccc1Cl)c1ccccc12
InChIInChI=1S/C23H19ClN4O4/c1-12-17-20(27-26-12)32-19(25)18(21(29)31-2)23(17)14-8-4-6-10-16(14)28(22(23)30)11-13-7-3-5-9-15(13)24/h3-10H,11,25H2,1-2H3,(H,26,27)/t23-/m0/s1
InChIKeyVNBLQYZRYIJYMN-QHCPKHFHSA-N
MW450.88 g/mol
LogP2.94
Rot. Bonds3

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

methyl (4S)-6-amino-1'-[(2-chlorophenyl)methyl]-3-methyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate (PubChem CID 1395745) has the molecular formula C23H19ClN4O4 and a molecular weight of 450.88 g/mol. Its IUPAC name is methyl (4S)-6-amino-1'-[(2-chlorophenyl)methyl]-3-methyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-6-amino-1'-[(2-chlorophenyl)methyl]-3-methyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate
PubChem CID1395745
Molecular FormulaC23H19ClN4O4
Molecular Weight450.88 g/mol
Exact Mass450.11
IUPAC Namemethyl (4S)-6-amino-1'-[(2-chlorophenyl)methyl]-3-methyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate
SMILESCOC(=O)C1=C(N)Oc2n[nH]c(C)c2[C@]12C(=O)N(Cc1ccccc1Cl)c1ccccc12
InChIInChI=1S/C23H19ClN4O4/c1-12-17-20(27-26-12)32-19(25)18(21(29)31-2)23(17)14-8-4-6-10-16(14)28(22(23)30)11-13-7-3-5-9-15(13)24/h3-10H,11,25H2,1-2H3,(H,26,27)/t23-/m0/s1
InChIKeyVNBLQYZRYIJYMN-QHCPKHFHSA-N
XLogP2.94
TPSA110.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.88
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

methyl 6-amino-1'-benzyl-3-methyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate
CID 3880145
methyl 6-amino-1'-[(2-chlorophenyl)methyl]-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate
CID 3886080
ethyl (4R)-6-amino-3-methyl-2'-oxo-1'-prop-2-enylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate
CID 1215748
methyl (4R)-6-amino-1'-[(4-fluorophenyl)methyl]-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate
CID 1397024
methyl (3R)-6'-amino-1-[(2-chlorophenyl)methyl]-5'-cyano-2'-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate
CID 1394756
ethyl (4R)-2-amino-1'-[(2-chlorophenyl)methyl]-7-methyl-2',5-dioxospiro[6H-pyrano[3,2-c]pyridine-4,3'-indole]-3-carboxylate
CID 41193985
ethyl 2'-amino-1-[(2-chlorophenyl)methyl]-6',7'-dimethyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]pyridine]-3'-carboxylate
CID 18886445
methyl (4S)-6-amino-1'-[(3-fluorophenyl)methyl]-2'-oxo-3-phenylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate
CID 40984487
methyl 6'-amino-3'-methyl-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-5'-carboxylate
CID 3520149
methyl 2'-amino-6'-cyclopropyl-7'-methyl-1-[(2-methylphenyl)methyl]-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]pyridine]-3'-carboxylate
CID 18886338
2-(6-amino-5-cyano-3-methyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-1'-yl)acetamide
CID 3764269
(4S)-6-amino-1'-ethyl-3-methyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 942983

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-6-amino-1'-[(2-chlorophenyl)methyl]-3-methyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate?
The IUPAC name of methyl (4S)-6-amino-1'-[(2-chlorophenyl)methyl]-3-methyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate (CID 1395745) is methyl (4S)-6-amino-1'-[(2-chlorophenyl)methyl]-3-methyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate.
What is the SMILES notation for methyl (4S)-6-amino-1'-[(2-chlorophenyl)methyl]-3-methyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate?
The canonical SMILES for methyl (4S)-6-amino-1'-[(2-chlorophenyl)methyl]-3-methyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate is COC(=O)C1=C(N)Oc2n[nH]c(C)c2[C@]12C(=O)N(Cc1ccccc1Cl)c1ccccc12.
What is the InChIKey of methyl (4S)-6-amino-1'-[(2-chlorophenyl)methyl]-3-methyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate?
The InChIKey is VNBLQYZRYIJYMN-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H19ClN4O4/c1-12-17-20(27-26-12)32-19(25)18(21(29)31-2)23(17)14-8-4-6-10-16(14)28(22(23)30)11-13-7-3-5-9-15(13)24/h3-10H,11,25H2,1-2H3,(H,26,27)/t23-/m0/s1.
What are the key properties of methyl (4S)-6-amino-1'-[(2-chlorophenyl)methyl]-3-methyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate?
methyl (4S)-6-amino-1'-[(2-chlorophenyl)methyl]-3-methyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate has a molecular weight of 450.88 g/mol, XLogP of 2.94, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-6-amino-1'-[(2-chlorophenyl)methyl]-3-methyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate is sourced from PubChem (CID 1395745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).