methyl 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-3-(2-methoxy-3-pyridinyl)-5-methylindole-2-carboxylate

C27H21ClFN3O3 — CID 25225838

IUPACmethyl 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-3-(2-methoxy-3-pyridinyl)-5-methylindole-2-carboxylate
SMILESCOC(=O)c1c(-c2cccnc2OC)c2cc(C)c(F)cc2n1Cc1cc2ccccc2nc1Cl
InChIInChI=1S/C27H21ClFN3O3/c1-15-11-19-22(13-20(15)29)32(14-17-12-16-7-4-5-9-21(16)31-25(17)28)24(27(33)35-3)23(19)18-8-6-10-30-26(18)34-2/h4-13H,14H2,1-3H3
InChIKeyGOXCVQHJKOTNBP-UHFFFAOYSA-N
MW489.93 g/mol
LogP6.20
Rot. Bonds5

About methyl 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-3-(2-methoxy-3-pyridinyl)-5-methylindole-2-carboxylate

methyl 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-3-(2-methoxy-3-pyridinyl)-5-methylindole-2-carboxylate (PubChem CID 25225838) has the molecular formula C27H21ClFN3O3 and a molecular weight of 489.93 g/mol. Its IUPAC name is methyl 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-3-(2-methoxy-3-pyridinyl)-5-methylindole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-3-(2-methoxy-3-pyridinyl)-5-methylindole-2-carboxylate
PubChem CID25225838
Molecular FormulaC27H21ClFN3O3
Molecular Weight489.93 g/mol
Exact Mass489.13
IUPAC Namemethyl 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-3-(2-methoxy-3-pyridinyl)-5-methylindole-2-carboxylate
SMILESCOC(=O)c1c(-c2cccnc2OC)c2cc(C)c(F)cc2n1Cc1cc2ccccc2nc1Cl
InChIInChI=1S/C27H21ClFN3O3/c1-15-11-19-22(13-20(15)29)32(14-17-12-16-7-4-5-9-21(16)31-25(17)28)24(27(33)35-3)23(19)18-8-6-10-30-26(18)34-2/h4-13H,14H2,1-3H3
InChIKeyGOXCVQHJKOTNBP-UHFFFAOYSA-N
XLogP6.20
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.93
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze methyl 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-3-(2-methoxy-3-pyridinyl)-5-methylindole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-3-(2-methoxy-3-pyridinyl)-5-methylindole-2-carboxylate?
The IUPAC name of methyl 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-3-(2-methoxy-3-pyridinyl)-5-methylindole-2-carboxylate (CID 25225838) is methyl 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-3-(2-methoxy-3-pyridinyl)-5-methylindole-2-carboxylate.
What is the SMILES notation for methyl 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-3-(2-methoxy-3-pyridinyl)-5-methylindole-2-carboxylate?
The canonical SMILES for methyl 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-3-(2-methoxy-3-pyridinyl)-5-methylindole-2-carboxylate is COC(=O)c1c(-c2cccnc2OC)c2cc(C)c(F)cc2n1Cc1cc2ccccc2nc1Cl.
What is the InChIKey of methyl 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-3-(2-methoxy-3-pyridinyl)-5-methylindole-2-carboxylate?
The InChIKey is GOXCVQHJKOTNBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClFN3O3/c1-15-11-19-22(13-20(15)29)32(14-17-12-16-7-4-5-9-21(16)31-25(17)28)24(27(33)35-3)23(19)18-8-6-10-30-26(18)34-2/h4-13H,14H2,1-3H3.
What are the key properties of methyl 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-3-(2-methoxy-3-pyridinyl)-5-methylindole-2-carboxylate?
methyl 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-3-(2-methoxy-3-pyridinyl)-5-methylindole-2-carboxylate has a molecular weight of 489.93 g/mol, XLogP of 6.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-3-(2-methoxy-3-pyridinyl)-5-methylindole-2-carboxylate is sourced from PubChem (CID 25225838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).