6-[2-[3-(aminomethyl)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-N,1,2-trimethylindole-3-carboxamide

C25H27N5O3S — CID 20767829

IUPAC6-[2-[3-(aminomethyl)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-N,1,2-trimethylindole-3-carboxamide
SMILESCNC(=O)c1c(C)n(C)c2cc(Oc3ccnc4cc(C(=O)N5CCC(CN)C5)sc34)ccc12
InChIInChI=1S/C25H27N5O3S/c1-14-22(24(31)27-2)17-5-4-16(10-19(17)29(14)3)33-20-6-8-28-18-11-21(34-23(18)20)25(32)30-9-7-15(12-26)13-30/h4-6,8,10-11,15H,7,9,12-13,26H2,1-3H3,(H,27,31)
InChIKeyAJFCFHUIFUPHBV-UHFFFAOYSA-N
MW477.59 g/mol
LogP3.67
Rot. Bonds5

About 6-[2-[3-(aminomethyl)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-N,1,2-trimethylindole-3-carboxamide

6-[2-[3-(aminomethyl)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-N,1,2-trimethylindole-3-carboxamide (PubChem CID 20767829) has the molecular formula C25H27N5O3S and a molecular weight of 477.59 g/mol. Its IUPAC name is 6-[2-[3-(aminomethyl)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-N,1,2-trimethylindole-3-carboxamide.

Molecular Properties

Compound Name6-[2-[3-(aminomethyl)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-N,1,2-trimethylindole-3-carboxamide
PubChem CID20767829
Molecular FormulaC25H27N5O3S
Molecular Weight477.59 g/mol
Exact Mass477.18
IUPAC Name6-[2-[3-(aminomethyl)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-N,1,2-trimethylindole-3-carboxamide
SMILESCNC(=O)c1c(C)n(C)c2cc(Oc3ccnc4cc(C(=O)N5CCC(CN)C5)sc34)ccc12
InChIInChI=1S/C25H27N5O3S/c1-14-22(24(31)27-2)17-5-4-16(10-19(17)29(14)3)33-20-6-8-28-18-11-21(34-23(18)20)25(32)30-9-7-15(12-26)13-30/h4-6,8,10-11,15H,7,9,12-13,26H2,1-3H3,(H,27,31)
InChIKeyAJFCFHUIFUPHBV-UHFFFAOYSA-N
XLogP3.67
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[3-(aminomethyl)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-N,1,2-trimethylindole-3-carboxamide?
The IUPAC name of 6-[2-[3-(aminomethyl)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-N,1,2-trimethylindole-3-carboxamide (CID 20767829) is 6-[2-[3-(aminomethyl)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-N,1,2-trimethylindole-3-carboxamide.
What is the SMILES notation for 6-[2-[3-(aminomethyl)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-N,1,2-trimethylindole-3-carboxamide?
The canonical SMILES for 6-[2-[3-(aminomethyl)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-N,1,2-trimethylindole-3-carboxamide is CNC(=O)c1c(C)n(C)c2cc(Oc3ccnc4cc(C(=O)N5CCC(CN)C5)sc34)ccc12.
What is the InChIKey of 6-[2-[3-(aminomethyl)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-N,1,2-trimethylindole-3-carboxamide?
The InChIKey is AJFCFHUIFUPHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3S/c1-14-22(24(31)27-2)17-5-4-16(10-19(17)29(14)3)33-20-6-8-28-18-11-21(34-23(18)20)25(32)30-9-7-15(12-26)13-30/h4-6,8,10-11,15H,7,9,12-13,26H2,1-3H3,(H,27,31).
What are the key properties of 6-[2-[3-(aminomethyl)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-N,1,2-trimethylindole-3-carboxamide?
6-[2-[3-(aminomethyl)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-N,1,2-trimethylindole-3-carboxamide has a molecular weight of 477.59 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[3-(aminomethyl)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-N,1,2-trimethylindole-3-carboxamide is sourced from PubChem (CID 20767829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).