3-chloro-4-fluoro-5-[2-(3-methoxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-2-methylindole-1-carboxylic acid

C23H19ClFN3O5S — CID 22603641

IUPAC3-chloro-4-fluoro-5-[2-(3-methoxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-2-methylindole-1-carboxylic acid
SMILESCOC1CCN(C(=O)c2cc3nccc(Oc4ccc5c(c4F)c(Cl)c(C)n5C(=O)O)c3s2)C1
InChIInChI=1S/C23H19ClFN3O5S/c1-11-19(24)18-14(28(11)23(30)31)3-4-15(20(18)25)33-16-5-7-26-13-9-17(34-21(13)16)22(29)27-8-6-12(10-27)32-2/h3-5,7,9,12H,6,8,10H2,1-2H3,(H,30,31)
InChIKeyNZHYCDBFZDPZIU-UHFFFAOYSA-N
MW503.94 g/mol
LogP5.53
Rot. Bonds4

About 3-chloro-4-fluoro-5-[2-(3-methoxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-2-methylindole-1-carboxylic acid

3-chloro-4-fluoro-5-[2-(3-methoxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-2-methylindole-1-carboxylic acid (PubChem CID 22603641) has the molecular formula C23H19ClFN3O5S and a molecular weight of 503.94 g/mol. Its IUPAC name is 3-chloro-4-fluoro-5-[2-(3-methoxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-2-methylindole-1-carboxylic acid.

Molecular Properties

Compound Name3-chloro-4-fluoro-5-[2-(3-methoxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-2-methylindole-1-carboxylic acid
PubChem CID22603641
Molecular FormulaC23H19ClFN3O5S
Molecular Weight503.94 g/mol
Exact Mass503.07
IUPAC Name3-chloro-4-fluoro-5-[2-(3-methoxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-2-methylindole-1-carboxylic acid
SMILESCOC1CCN(C(=O)c2cc3nccc(Oc4ccc5c(c4F)c(Cl)c(C)n5C(=O)O)c3s2)C1
InChIInChI=1S/C23H19ClFN3O5S/c1-11-19(24)18-14(28(11)23(30)31)3-4-15(20(18)25)33-16-5-7-26-13-9-17(34-21(13)16)22(29)27-8-6-12(10-27)32-2/h3-5,7,9,12H,6,8,10H2,1-2H3,(H,30,31)
InChIKeyNZHYCDBFZDPZIU-UHFFFAOYSA-N
XLogP5.53
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.94
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-5-[2-(3-methoxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-2-methylindole-1-carboxylic acid?
The IUPAC name of 3-chloro-4-fluoro-5-[2-(3-methoxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-2-methylindole-1-carboxylic acid (CID 22603641) is 3-chloro-4-fluoro-5-[2-(3-methoxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-2-methylindole-1-carboxylic acid.
What is the SMILES notation for 3-chloro-4-fluoro-5-[2-(3-methoxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-2-methylindole-1-carboxylic acid?
The canonical SMILES for 3-chloro-4-fluoro-5-[2-(3-methoxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-2-methylindole-1-carboxylic acid is COC1CCN(C(=O)c2cc3nccc(Oc4ccc5c(c4F)c(Cl)c(C)n5C(=O)O)c3s2)C1.
What is the InChIKey of 3-chloro-4-fluoro-5-[2-(3-methoxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-2-methylindole-1-carboxylic acid?
The InChIKey is NZHYCDBFZDPZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFN3O5S/c1-11-19(24)18-14(28(11)23(30)31)3-4-15(20(18)25)33-16-5-7-26-13-9-17(34-21(13)16)22(29)27-8-6-12(10-27)32-2/h3-5,7,9,12H,6,8,10H2,1-2H3,(H,30,31).
What are the key properties of 3-chloro-4-fluoro-5-[2-(3-methoxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-2-methylindole-1-carboxylic acid?
3-chloro-4-fluoro-5-[2-(3-methoxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-2-methylindole-1-carboxylic acid has a molecular weight of 503.94 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-5-[2-(3-methoxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-2-methylindole-1-carboxylic acid is sourced from PubChem (CID 22603641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).