methyl 4-chloro-1-[3-[2-[(3R)-3-methoxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxylate

C23H20ClN3O4 — CID 126724969

IUPACmethyl 4-chloro-1-[3-[2-[(3R)-3-methoxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxylate
SMILESCOC(=O)c1nn(-c2cccc(C#C[C@]3(OC)CCN(C)C3=O)c2)c2cccc(Cl)c12
InChIInChI=1S/C23H20ClN3O4/c1-26-13-12-23(31-3,22(26)29)11-10-15-6-4-7-16(14-15)27-18-9-5-8-17(24)19(18)20(25-27)21(28)30-2/h4-9,14H,12-13H2,1-3H3/t23-/m0/s1
InChIKeyVKSMTJLZPXVLRW-QHCPKHFHSA-N
MW437.88 g/mol
LogP3.06
Rot. Bonds3

About methyl 4-chloro-1-[3-[2-[(3R)-3-methoxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxylate

methyl 4-chloro-1-[3-[2-[(3R)-3-methoxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxylate (PubChem CID 126724969) has the molecular formula C23H20ClN3O4 and a molecular weight of 437.88 g/mol. Its IUPAC name is methyl 4-chloro-1-[3-[2-[(3R)-3-methoxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-1-[3-[2-[(3R)-3-methoxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxylate
PubChem CID126724969
Molecular FormulaC23H20ClN3O4
Molecular Weight437.88 g/mol
Exact Mass437.11
IUPAC Namemethyl 4-chloro-1-[3-[2-[(3R)-3-methoxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxylate
SMILESCOC(=O)c1nn(-c2cccc(C#C[C@]3(OC)CCN(C)C3=O)c2)c2cccc(Cl)c12
InChIInChI=1S/C23H20ClN3O4/c1-26-13-12-23(31-3,22(26)29)11-10-15-6-4-7-16(14-15)27-18-9-5-8-17(24)19(18)20(25-27)21(28)30-2/h4-9,14H,12-13H2,1-3H3/t23-/m0/s1
InChIKeyVKSMTJLZPXVLRW-QHCPKHFHSA-N
XLogP3.06
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.88
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-1-[3-[2-[(3R)-3-methoxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxylate?
The IUPAC name of methyl 4-chloro-1-[3-[2-[(3R)-3-methoxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxylate (CID 126724969) is methyl 4-chloro-1-[3-[2-[(3R)-3-methoxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxylate.
What is the SMILES notation for methyl 4-chloro-1-[3-[2-[(3R)-3-methoxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxylate?
The canonical SMILES for methyl 4-chloro-1-[3-[2-[(3R)-3-methoxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxylate is COC(=O)c1nn(-c2cccc(C#C[C@]3(OC)CCN(C)C3=O)c2)c2cccc(Cl)c12.
What is the InChIKey of methyl 4-chloro-1-[3-[2-[(3R)-3-methoxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxylate?
The InChIKey is VKSMTJLZPXVLRW-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H20ClN3O4/c1-26-13-12-23(31-3,22(26)29)11-10-15-6-4-7-16(14-15)27-18-9-5-8-17(24)19(18)20(25-27)21(28)30-2/h4-9,14H,12-13H2,1-3H3/t23-/m0/s1.
What are the key properties of methyl 4-chloro-1-[3-[2-[(3R)-3-methoxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxylate?
methyl 4-chloro-1-[3-[2-[(3R)-3-methoxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxylate has a molecular weight of 437.88 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-1-[3-[2-[(3R)-3-methoxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxylate is sourced from PubChem (CID 126724969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).