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

C25H23ClN4O4 — CID 3886080

IUPACmethyl 6-amino-1'-[(2-chlorophenyl)methyl]-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate
SMILESCCCc1[nH]nc2c1C1(C(=O)N(Cc3ccccc3Cl)c3ccccc31)C(C(=O)OC)=C(N)O2
InChIInChI=1S/C25H23ClN4O4/c1-3-8-17-19-22(29-28-17)34-21(27)20(23(31)33-2)25(19)15-10-5-7-12-18(15)30(24(25)32)13-14-9-4-6-11-16(14)26/h4-7,9-12H,3,8,13,27H2,1-2H3,(H,28,29)
InChIKeyCTYCEBGMPCTAQV-UHFFFAOYSA-N
MW478.94 g/mol
LogP3.58
Rot. Bonds5

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

methyl 6-amino-1'-[(2-chlorophenyl)methyl]-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate (PubChem CID 3886080) has the molecular formula C25H23ClN4O4 and a molecular weight of 478.94 g/mol. Its IUPAC name is methyl 6-amino-1'-[(2-chlorophenyl)methyl]-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-1'-[(2-chlorophenyl)methyl]-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate
PubChem CID3886080
Molecular FormulaC25H23ClN4O4
Molecular Weight478.94 g/mol
Exact Mass478.14
IUPAC Namemethyl 6-amino-1'-[(2-chlorophenyl)methyl]-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate
SMILESCCCc1[nH]nc2c1C1(C(=O)N(Cc3ccccc3Cl)c3ccccc31)C(C(=O)OC)=C(N)O2
InChIInChI=1S/C25H23ClN4O4/c1-3-8-17-19-22(29-28-17)34-21(27)20(23(31)33-2)25(19)15-10-5-7-12-18(15)30(24(25)32)13-14-9-4-6-11-16(14)26/h4-7,9-12H,3,8,13,27H2,1-2H3,(H,28,29)
InChIKeyCTYCEBGMPCTAQV-UHFFFAOYSA-N
XLogP3.58
TPSA110.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.94
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-1'-[(2-chlorophenyl)methyl]-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate?
The IUPAC name of methyl 6-amino-1'-[(2-chlorophenyl)methyl]-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate (CID 3886080) is methyl 6-amino-1'-[(2-chlorophenyl)methyl]-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate.
What is the SMILES notation for methyl 6-amino-1'-[(2-chlorophenyl)methyl]-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate?
The canonical SMILES for methyl 6-amino-1'-[(2-chlorophenyl)methyl]-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate is CCCc1[nH]nc2c1C1(C(=O)N(Cc3ccccc3Cl)c3ccccc31)C(C(=O)OC)=C(N)O2.
What is the InChIKey of methyl 6-amino-1'-[(2-chlorophenyl)methyl]-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate?
The InChIKey is CTYCEBGMPCTAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O4/c1-3-8-17-19-22(29-28-17)34-21(27)20(23(31)33-2)25(19)15-10-5-7-12-18(15)30(24(25)32)13-14-9-4-6-11-16(14)26/h4-7,9-12H,3,8,13,27H2,1-2H3,(H,28,29).
What are the key properties of methyl 6-amino-1'-[(2-chlorophenyl)methyl]-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate?
methyl 6-amino-1'-[(2-chlorophenyl)methyl]-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate has a molecular weight of 478.94 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-1'-[(2-chlorophenyl)methyl]-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate is sourced from PubChem (CID 3886080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).