6-[3-[[1-(2,2-dimethylpropyl)-4-propylindol-5-yl]oxymethyl]phenyl]pyridine-2-carboxylic acid

C29H32N2O3 — CID 11951624

IUPAC6-[3-[[1-(2,2-dimethylpropyl)-4-propylindol-5-yl]oxymethyl]phenyl]pyridine-2-carboxylic acid
SMILESCCCc1c(OCc2cccc(-c3cccc(C(=O)O)n3)c2)ccc2c1ccn2CC(C)(C)C
InChIInChI=1S/C29H32N2O3/c1-5-8-23-22-15-16-31(19-29(2,3)4)26(22)13-14-27(23)34-18-20-9-6-10-21(17-20)24-11-7-12-25(30-24)28(32)33/h6-7,9-17H,5,8,18-19H2,1-4H3,(H,32,33)
InChIKeyQJDLXHUMZKQUTD-UHFFFAOYSA-N
MW456.59 g/mol
LogP6.98
Rot. Bonds8

About 6-[3-[[1-(2,2-dimethylpropyl)-4-propylindol-5-yl]oxymethyl]phenyl]pyridine-2-carboxylic acid

6-[3-[[1-(2,2-dimethylpropyl)-4-propylindol-5-yl]oxymethyl]phenyl]pyridine-2-carboxylic acid (PubChem CID 11951624) has the molecular formula C29H32N2O3 and a molecular weight of 456.59 g/mol. Its IUPAC name is 6-[3-[[1-(2,2-dimethylpropyl)-4-propylindol-5-yl]oxymethyl]phenyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[3-[[1-(2,2-dimethylpropyl)-4-propylindol-5-yl]oxymethyl]phenyl]pyridine-2-carboxylic acid
PubChem CID11951624
Molecular FormulaC29H32N2O3
Molecular Weight456.59 g/mol
Exact Mass456.24
IUPAC Name6-[3-[[1-(2,2-dimethylpropyl)-4-propylindol-5-yl]oxymethyl]phenyl]pyridine-2-carboxylic acid
SMILESCCCc1c(OCc2cccc(-c3cccc(C(=O)O)n3)c2)ccc2c1ccn2CC(C)(C)C
InChIInChI=1S/C29H32N2O3/c1-5-8-23-22-15-16-31(19-29(2,3)4)26(22)13-14-27(23)34-18-20-9-6-10-21(17-20)24-11-7-12-25(30-24)28(32)33/h6-7,9-17H,5,8,18-19H2,1-4H3,(H,32,33)
InChIKeyQJDLXHUMZKQUTD-UHFFFAOYSA-N
XLogP6.98
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.59
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

CID 90467622
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CID 117823351
CID 117823351
CID 11510178
CID 11510178
CID 24776391
CID 24776391
CID 25144061
CID 25144061
CID 91754241
CID 91754241
CID 7345532
CID 7345532
CID 117822706
CID 117822706
CID 112170
CID 112170
CID 70680608
CID 70680608
CID 9831523
CID 9831523

Frequently Asked Questions

What is the IUPAC name of 6-[3-[[1-(2,2-dimethylpropyl)-4-propylindol-5-yl]oxymethyl]phenyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[3-[[1-(2,2-dimethylpropyl)-4-propylindol-5-yl]oxymethyl]phenyl]pyridine-2-carboxylic acid (CID 11951624) is 6-[3-[[1-(2,2-dimethylpropyl)-4-propylindol-5-yl]oxymethyl]phenyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[3-[[1-(2,2-dimethylpropyl)-4-propylindol-5-yl]oxymethyl]phenyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[3-[[1-(2,2-dimethylpropyl)-4-propylindol-5-yl]oxymethyl]phenyl]pyridine-2-carboxylic acid is CCCc1c(OCc2cccc(-c3cccc(C(=O)O)n3)c2)ccc2c1ccn2CC(C)(C)C.
What is the InChIKey of 6-[3-[[1-(2,2-dimethylpropyl)-4-propylindol-5-yl]oxymethyl]phenyl]pyridine-2-carboxylic acid?
The InChIKey is QJDLXHUMZKQUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O3/c1-5-8-23-22-15-16-31(19-29(2,3)4)26(22)13-14-27(23)34-18-20-9-6-10-21(17-20)24-11-7-12-25(30-24)28(32)33/h6-7,9-17H,5,8,18-19H2,1-4H3,(H,32,33).
What are the key properties of 6-[3-[[1-(2,2-dimethylpropyl)-4-propylindol-5-yl]oxymethyl]phenyl]pyridine-2-carboxylic acid?
6-[3-[[1-(2,2-dimethylpropyl)-4-propylindol-5-yl]oxymethyl]phenyl]pyridine-2-carboxylic acid has a molecular weight of 456.59 g/mol, XLogP of 6.98, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[[1-(2,2-dimethylpropyl)-4-propylindol-5-yl]oxymethyl]phenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 11951624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).