methyl 1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-[ethoxy(methoxy)phosphoryl]indole-3-carboxylate

C27H29ClF2N3O7P — CID 138659142

IUPACmethyl 1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-[ethoxy(methoxy)phosphoryl]indole-3-carboxylate
SMILESCCOP(=O)(OC)c1ccc2c(C(=O)OC)cn(CC(=O)N3C[C@H](F)C[C@H]3C(=O)NCc3cccc(Cl)c3F)c2c1
InChIInChI=1S/C27H29ClF2N3O7P/c1-4-40-41(37,39-3)18-8-9-19-20(27(36)38-2)14-32(22(19)11-18)15-24(34)33-13-17(29)10-23(33)26(35)31-12-16-6-5-7-21(28)25(16)30/h5-9,11,14,17,23H,4,10,12-13,15H2,1-3H3,(H,31,35)/t17-,23+,41?/m1/s1
InChIKeyGDXRQDIXIWCDGK-KDMQSOGLSA-N
MW611.97 g/mol
LogP3.98
Rot. Bonds10

About methyl 1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-[ethoxy(methoxy)phosphoryl]indole-3-carboxylate

methyl 1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-[ethoxy(methoxy)phosphoryl]indole-3-carboxylate (PubChem CID 138659142) has the molecular formula C27H29ClF2N3O7P and a molecular weight of 611.97 g/mol. Its IUPAC name is methyl 1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-[ethoxy(methoxy)phosphoryl]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-[ethoxy(methoxy)phosphoryl]indole-3-carboxylate
PubChem CID138659142
Molecular FormulaC27H29ClF2N3O7P
Molecular Weight611.97 g/mol
Exact Mass611.14
IUPAC Namemethyl 1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-[ethoxy(methoxy)phosphoryl]indole-3-carboxylate
SMILESCCOP(=O)(OC)c1ccc2c(C(=O)OC)cn(CC(=O)N3C[C@H](F)C[C@H]3C(=O)NCc3cccc(Cl)c3F)c2c1
InChIInChI=1S/C27H29ClF2N3O7P/c1-4-40-41(37,39-3)18-8-9-19-20(27(36)38-2)14-32(22(19)11-18)15-24(34)33-13-17(29)10-23(33)26(35)31-12-16-6-5-7-21(28)25(16)30/h5-9,11,14,17,23H,4,10,12-13,15H2,1-3H3,(H,31,35)/t17-,23+,41?/m1/s1
InChIKeyGDXRQDIXIWCDGK-KDMQSOGLSA-N
XLogP3.98
TPSA116.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.97
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-[ethoxy(methoxy)phosphoryl]indole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-[ethoxy(methoxy)phosphoryl]indole-3-carboxylate?
The IUPAC name of methyl 1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-[ethoxy(methoxy)phosphoryl]indole-3-carboxylate (CID 138659142) is methyl 1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-[ethoxy(methoxy)phosphoryl]indole-3-carboxylate.
What is the SMILES notation for methyl 1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-[ethoxy(methoxy)phosphoryl]indole-3-carboxylate?
The canonical SMILES for methyl 1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-[ethoxy(methoxy)phosphoryl]indole-3-carboxylate is CCOP(=O)(OC)c1ccc2c(C(=O)OC)cn(CC(=O)N3C[C@H](F)C[C@H]3C(=O)NCc3cccc(Cl)c3F)c2c1.
What is the InChIKey of methyl 1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-[ethoxy(methoxy)phosphoryl]indole-3-carboxylate?
The InChIKey is GDXRQDIXIWCDGK-KDMQSOGLSA-N. The full InChI is InChI=1S/C27H29ClF2N3O7P/c1-4-40-41(37,39-3)18-8-9-19-20(27(36)38-2)14-32(22(19)11-18)15-24(34)33-13-17(29)10-23(33)26(35)31-12-16-6-5-7-21(28)25(16)30/h5-9,11,14,17,23H,4,10,12-13,15H2,1-3H3,(H,31,35)/t17-,23+,41?/m1/s1.
What are the key properties of methyl 1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-[ethoxy(methoxy)phosphoryl]indole-3-carboxylate?
methyl 1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-[ethoxy(methoxy)phosphoryl]indole-3-carboxylate has a molecular weight of 611.97 g/mol, XLogP of 3.98, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-[ethoxy(methoxy)phosphoryl]indole-3-carboxylate is sourced from PubChem (CID 138659142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).