methyl 6-[(6-chloro-5-methoxy-2-thiophen-3-yl-1H-indol-3-yl)methyl]-1,2-dihydropyridine-2-carboxylate

C21H19ClN2O3S — CID 90378915

IUPACmethyl 6-[(6-chloro-5-methoxy-2-thiophen-3-yl-1H-indol-3-yl)methyl]-1,2-dihydropyridine-2-carboxylate
SMILESCOC(=O)C1C=CC=C(Cc2c(-c3ccsc3)[nH]c3cc(Cl)c(OC)cc23)N1
InChIInChI=1S/C21H19ClN2O3S/c1-26-19-9-14-15(8-13-4-3-5-17(23-13)21(25)27-2)20(12-6-7-28-11-12)24-18(14)10-16(19)22/h3-7,9-11,17,23-24H,8H2,1-2H3
InChIKeyUMNVRPCXVCTIGZ-UHFFFAOYSA-N
MW414.91 g/mol
LogP4.69
Rot. Bonds5

About methyl 6-[(6-chloro-5-methoxy-2-thiophen-3-yl-1H-indol-3-yl)methyl]-1,2-dihydropyridine-2-carboxylate

methyl 6-[(6-chloro-5-methoxy-2-thiophen-3-yl-1H-indol-3-yl)methyl]-1,2-dihydropyridine-2-carboxylate (PubChem CID 90378915) has the molecular formula C21H19ClN2O3S and a molecular weight of 414.91 g/mol. Its IUPAC name is methyl 6-[(6-chloro-5-methoxy-2-thiophen-3-yl-1H-indol-3-yl)methyl]-1,2-dihydropyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(6-chloro-5-methoxy-2-thiophen-3-yl-1H-indol-3-yl)methyl]-1,2-dihydropyridine-2-carboxylate
PubChem CID90378915
Molecular FormulaC21H19ClN2O3S
Molecular Weight414.91 g/mol
Exact Mass414.08
IUPAC Namemethyl 6-[(6-chloro-5-methoxy-2-thiophen-3-yl-1H-indol-3-yl)methyl]-1,2-dihydropyridine-2-carboxylate
SMILESCOC(=O)C1C=CC=C(Cc2c(-c3ccsc3)[nH]c3cc(Cl)c(OC)cc23)N1
InChIInChI=1S/C21H19ClN2O3S/c1-26-19-9-14-15(8-13-4-3-5-17(23-13)21(25)27-2)20(12-6-7-28-11-12)24-18(14)10-16(19)22/h3-7,9-11,17,23-24H,8H2,1-2H3
InChIKeyUMNVRPCXVCTIGZ-UHFFFAOYSA-N
XLogP4.69
TPSA63.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.91
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(6-chloro-5-methoxy-2-thiophen-3-yl-1H-indol-3-yl)methyl]-1,2-dihydropyridine-2-carboxylate?
The IUPAC name of methyl 6-[(6-chloro-5-methoxy-2-thiophen-3-yl-1H-indol-3-yl)methyl]-1,2-dihydropyridine-2-carboxylate (CID 90378915) is methyl 6-[(6-chloro-5-methoxy-2-thiophen-3-yl-1H-indol-3-yl)methyl]-1,2-dihydropyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[(6-chloro-5-methoxy-2-thiophen-3-yl-1H-indol-3-yl)methyl]-1,2-dihydropyridine-2-carboxylate?
The canonical SMILES for methyl 6-[(6-chloro-5-methoxy-2-thiophen-3-yl-1H-indol-3-yl)methyl]-1,2-dihydropyridine-2-carboxylate is COC(=O)C1C=CC=C(Cc2c(-c3ccsc3)[nH]c3cc(Cl)c(OC)cc23)N1.
What is the InChIKey of methyl 6-[(6-chloro-5-methoxy-2-thiophen-3-yl-1H-indol-3-yl)methyl]-1,2-dihydropyridine-2-carboxylate?
The InChIKey is UMNVRPCXVCTIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O3S/c1-26-19-9-14-15(8-13-4-3-5-17(23-13)21(25)27-2)20(12-6-7-28-11-12)24-18(14)10-16(19)22/h3-7,9-11,17,23-24H,8H2,1-2H3.
What are the key properties of methyl 6-[(6-chloro-5-methoxy-2-thiophen-3-yl-1H-indol-3-yl)methyl]-1,2-dihydropyridine-2-carboxylate?
methyl 6-[(6-chloro-5-methoxy-2-thiophen-3-yl-1H-indol-3-yl)methyl]-1,2-dihydropyridine-2-carboxylate has a molecular weight of 414.91 g/mol, XLogP of 4.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(6-chloro-5-methoxy-2-thiophen-3-yl-1H-indol-3-yl)methyl]-1,2-dihydropyridine-2-carboxylate is sourced from PubChem (CID 90378915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).