methyl 3-[3-(5-amino-4-chloro-3-pyridinyl)-5-cyano-6-methylindol-1-yl]pyrrolidine-1-carboxylate

C21H20ClN5O2 — CID 137367913

IUPACmethyl 3-[3-(5-amino-4-chloro-3-pyridinyl)-5-cyano-6-methylindol-1-yl]pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CCC(n2cc(-c3cncc(N)c3Cl)c3cc(C#N)c(C)cc32)C1
InChIInChI=1S/C21H20ClN5O2/c1-12-5-19-15(6-13(12)7-23)17(16-8-25-9-18(24)20(16)22)11-27(19)14-3-4-26(10-14)21(28)29-2/h5-6,8-9,11,14H,3-4,10,24H2,1-2H3
InChIKeyLVVWKTARKUGODW-UHFFFAOYSA-N
MW409.88 g/mol
LogP4.13
Rot. Bonds2

About methyl 3-[3-(5-amino-4-chloro-3-pyridinyl)-5-cyano-6-methylindol-1-yl]pyrrolidine-1-carboxylate

methyl 3-[3-(5-amino-4-chloro-3-pyridinyl)-5-cyano-6-methylindol-1-yl]pyrrolidine-1-carboxylate (PubChem CID 137367913) has the molecular formula C21H20ClN5O2 and a molecular weight of 409.88 g/mol. Its IUPAC name is methyl 3-[3-(5-amino-4-chloro-3-pyridinyl)-5-cyano-6-methylindol-1-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[3-(5-amino-4-chloro-3-pyridinyl)-5-cyano-6-methylindol-1-yl]pyrrolidine-1-carboxylate
PubChem CID137367913
Molecular FormulaC21H20ClN5O2
Molecular Weight409.88 g/mol
Exact Mass409.13
IUPAC Namemethyl 3-[3-(5-amino-4-chloro-3-pyridinyl)-5-cyano-6-methylindol-1-yl]pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CCC(n2cc(-c3cncc(N)c3Cl)c3cc(C#N)c(C)cc32)C1
InChIInChI=1S/C21H20ClN5O2/c1-12-5-19-15(6-13(12)7-23)17(16-8-25-9-18(24)20(16)22)11-27(19)14-3-4-26(10-14)21(28)29-2/h5-6,8-9,11,14H,3-4,10,24H2,1-2H3
InChIKeyLVVWKTARKUGODW-UHFFFAOYSA-N
XLogP4.13
TPSA97.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.88
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(5-amino-4-chloro-3-pyridinyl)-5-cyano-6-methylindol-1-yl]pyrrolidine-1-carboxylate?
The IUPAC name of methyl 3-[3-(5-amino-4-chloro-3-pyridinyl)-5-cyano-6-methylindol-1-yl]pyrrolidine-1-carboxylate (CID 137367913) is methyl 3-[3-(5-amino-4-chloro-3-pyridinyl)-5-cyano-6-methylindol-1-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for methyl 3-[3-(5-amino-4-chloro-3-pyridinyl)-5-cyano-6-methylindol-1-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for methyl 3-[3-(5-amino-4-chloro-3-pyridinyl)-5-cyano-6-methylindol-1-yl]pyrrolidine-1-carboxylate is COC(=O)N1CCC(n2cc(-c3cncc(N)c3Cl)c3cc(C#N)c(C)cc32)C1.
What is the InChIKey of methyl 3-[3-(5-amino-4-chloro-3-pyridinyl)-5-cyano-6-methylindol-1-yl]pyrrolidine-1-carboxylate?
The InChIKey is LVVWKTARKUGODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O2/c1-12-5-19-15(6-13(12)7-23)17(16-8-25-9-18(24)20(16)22)11-27(19)14-3-4-26(10-14)21(28)29-2/h5-6,8-9,11,14H,3-4,10,24H2,1-2H3.
What are the key properties of methyl 3-[3-(5-amino-4-chloro-3-pyridinyl)-5-cyano-6-methylindol-1-yl]pyrrolidine-1-carboxylate?
methyl 3-[3-(5-amino-4-chloro-3-pyridinyl)-5-cyano-6-methylindol-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 409.88 g/mol, XLogP of 4.13, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(5-amino-4-chloro-3-pyridinyl)-5-cyano-6-methylindol-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 137367913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).