6-[[6-chloro-2-(2,3-dihydrothiophen-4-yl)-5-methyl-1H-indol-3-yl]methyl]pyridine-2-carboxylic acid

C20H17ClN2O2S — CID 90378969

IUPAC6-[[6-chloro-2-(2,3-dihydrothiophen-4-yl)-5-methyl-1H-indol-3-yl]methyl]pyridine-2-carboxylic acid
SMILESCc1cc2c(Cc3cccc(C(=O)O)n3)c(C3=CSCC3)[nH]c2cc1Cl
InChIInChI=1S/C20H17ClN2O2S/c1-11-7-14-15(8-13-3-2-4-17(22-13)20(24)25)19(12-5-6-26-10-12)23-18(14)9-16(11)21/h2-4,7,9-10,23H,5-6,8H2,1H3,(H,24,25)
InChIKeyPAKVOMSDWCUJIZ-UHFFFAOYSA-N
MW384.89 g/mol
LogP5.29
Rot. Bonds4

About 6-[[6-chloro-2-(2,3-dihydrothiophen-4-yl)-5-methyl-1H-indol-3-yl]methyl]pyridine-2-carboxylic acid

6-[[6-chloro-2-(2,3-dihydrothiophen-4-yl)-5-methyl-1H-indol-3-yl]methyl]pyridine-2-carboxylic acid (PubChem CID 90378969) has the molecular formula C20H17ClN2O2S and a molecular weight of 384.89 g/mol. Its IUPAC name is 6-[[6-chloro-2-(2,3-dihydrothiophen-4-yl)-5-methyl-1H-indol-3-yl]methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[6-chloro-2-(2,3-dihydrothiophen-4-yl)-5-methyl-1H-indol-3-yl]methyl]pyridine-2-carboxylic acid
PubChem CID90378969
Molecular FormulaC20H17ClN2O2S
Molecular Weight384.89 g/mol
Exact Mass384.07
IUPAC Name6-[[6-chloro-2-(2,3-dihydrothiophen-4-yl)-5-methyl-1H-indol-3-yl]methyl]pyridine-2-carboxylic acid
SMILESCc1cc2c(Cc3cccc(C(=O)O)n3)c(C3=CSCC3)[nH]c2cc1Cl
InChIInChI=1S/C20H17ClN2O2S/c1-11-7-14-15(8-13-3-2-4-17(22-13)20(24)25)19(12-5-6-26-10-12)23-18(14)9-16(11)21/h2-4,7,9-10,23H,5-6,8H2,1H3,(H,24,25)
InChIKeyPAKVOMSDWCUJIZ-UHFFFAOYSA-N
XLogP5.29
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.89
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[[6-chloro-2-(2,3-dihydrothiophen-4-yl)-5-methyl-1H-indol-3-yl]methyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[[6-chloro-2-(2,3-dihydrothiophen-4-yl)-5-methyl-1H-indol-3-yl]methyl]pyridine-2-carboxylic acid (CID 90378969) is 6-[[6-chloro-2-(2,3-dihydrothiophen-4-yl)-5-methyl-1H-indol-3-yl]methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[[6-chloro-2-(2,3-dihydrothiophen-4-yl)-5-methyl-1H-indol-3-yl]methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[[6-chloro-2-(2,3-dihydrothiophen-4-yl)-5-methyl-1H-indol-3-yl]methyl]pyridine-2-carboxylic acid is Cc1cc2c(Cc3cccc(C(=O)O)n3)c(C3=CSCC3)[nH]c2cc1Cl.
What is the InChIKey of 6-[[6-chloro-2-(2,3-dihydrothiophen-4-yl)-5-methyl-1H-indol-3-yl]methyl]pyridine-2-carboxylic acid?
The InChIKey is PAKVOMSDWCUJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O2S/c1-11-7-14-15(8-13-3-2-4-17(22-13)20(24)25)19(12-5-6-26-10-12)23-18(14)9-16(11)21/h2-4,7,9-10,23H,5-6,8H2,1H3,(H,24,25).
What are the key properties of 6-[[6-chloro-2-(2,3-dihydrothiophen-4-yl)-5-methyl-1H-indol-3-yl]methyl]pyridine-2-carboxylic acid?
6-[[6-chloro-2-(2,3-dihydrothiophen-4-yl)-5-methyl-1H-indol-3-yl]methyl]pyridine-2-carboxylic acid has a molecular weight of 384.89 g/mol, XLogP of 5.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-chloro-2-(2,3-dihydrothiophen-4-yl)-5-methyl-1H-indol-3-yl]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 90378969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).