methyl 2-(2-methyl-1H-indol-5-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoline-6-carboxylate

C25H25N3O2 — CID 141448007

IUPACmethyl 2-(2-methyl-1H-indol-5-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoline-6-carboxylate
SMILESCOC(=O)c1ccc2nc(-c3ccc4[nH]c(C)cc4c3)c(N3CCC[C@@H]3C)cc2c1
InChIInChI=1S/C25H25N3O2/c1-15-11-19-12-17(6-8-21(19)26-15)24-23(28-10-4-5-16(28)2)14-20-13-18(25(29)30-3)7-9-22(20)27-24/h6-9,11-14,16,26H,4-5,10H2,1-3H3/t16-/m0/s1
InChIKeyZJQQKTVUZDSPOZ-INIZCTEOSA-N
MW399.49 g/mol
LogP5.47
Rot. Bonds3

About methyl 2-(2-methyl-1H-indol-5-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoline-6-carboxylate

methyl 2-(2-methyl-1H-indol-5-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoline-6-carboxylate (PubChem CID 141448007) has the molecular formula C25H25N3O2 and a molecular weight of 399.49 g/mol. Its IUPAC name is methyl 2-(2-methyl-1H-indol-5-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-methyl-1H-indol-5-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoline-6-carboxylate
PubChem CID141448007
Molecular FormulaC25H25N3O2
Molecular Weight399.49 g/mol
Exact Mass399.19
IUPAC Namemethyl 2-(2-methyl-1H-indol-5-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoline-6-carboxylate
SMILESCOC(=O)c1ccc2nc(-c3ccc4[nH]c(C)cc4c3)c(N3CCC[C@@H]3C)cc2c1
InChIInChI=1S/C25H25N3O2/c1-15-11-19-12-17(6-8-21(19)26-15)24-23(28-10-4-5-16(28)2)14-20-13-18(25(29)30-3)7-9-22(20)27-24/h6-9,11-14,16,26H,4-5,10H2,1-3H3/t16-/m0/s1
InChIKeyZJQQKTVUZDSPOZ-INIZCTEOSA-N
XLogP5.47
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.49
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-methyl-1H-indol-5-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoline-6-carboxylate?
The IUPAC name of methyl 2-(2-methyl-1H-indol-5-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoline-6-carboxylate (CID 141448007) is methyl 2-(2-methyl-1H-indol-5-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoline-6-carboxylate.
What is the SMILES notation for methyl 2-(2-methyl-1H-indol-5-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoline-6-carboxylate?
The canonical SMILES for methyl 2-(2-methyl-1H-indol-5-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoline-6-carboxylate is COC(=O)c1ccc2nc(-c3ccc4[nH]c(C)cc4c3)c(N3CCC[C@@H]3C)cc2c1.
What is the InChIKey of methyl 2-(2-methyl-1H-indol-5-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoline-6-carboxylate?
The InChIKey is ZJQQKTVUZDSPOZ-INIZCTEOSA-N. The full InChI is InChI=1S/C25H25N3O2/c1-15-11-19-12-17(6-8-21(19)26-15)24-23(28-10-4-5-16(28)2)14-20-13-18(25(29)30-3)7-9-22(20)27-24/h6-9,11-14,16,26H,4-5,10H2,1-3H3/t16-/m0/s1.
What are the key properties of methyl 2-(2-methyl-1H-indol-5-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoline-6-carboxylate?
methyl 2-(2-methyl-1H-indol-5-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoline-6-carboxylate has a molecular weight of 399.49 g/mol, XLogP of 5.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-methyl-1H-indol-5-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoline-6-carboxylate is sourced from PubChem (CID 141448007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).