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

C29H32N2O3 — CID 11951626

IUPAC5-[3-[[1-(2,2-dimethylpropyl)-4-propylindol-5-yl]oxymethyl]phenyl]pyridine-2-carboxylic acid
SMILESCCCc1c(OCc2cccc(-c3ccc(C(=O)O)nc3)c2)ccc2c1ccn2CC(C)(C)C
InChIInChI=1S/C29H32N2O3/c1-5-7-24-23-14-15-31(19-29(2,3)4)26(23)12-13-27(24)34-18-20-8-6-9-21(16-20)22-10-11-25(28(32)33)30-17-22/h6,8-17H,5,7,18-19H2,1-4H3,(H,32,33)
InChIKeyMHJPJOMQLXOXMY-UHFFFAOYSA-N
MW456.59 g/mol
LogP6.98
Rot. Bonds8

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

5-[3-[[1-(2,2-dimethylpropyl)-4-propylindol-5-yl]oxymethyl]phenyl]pyridine-2-carboxylic acid (PubChem CID 11951626) has the molecular formula C29H32N2O3 and a molecular weight of 456.59 g/mol. Its IUPAC name is 5-[3-[[1-(2,2-dimethylpropyl)-4-propylindol-5-yl]oxymethyl]phenyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[[1-(2,2-dimethylpropyl)-4-propylindol-5-yl]oxymethyl]phenyl]pyridine-2-carboxylic acid
PubChem CID11951626
Molecular FormulaC29H32N2O3
Molecular Weight456.59 g/mol
Exact Mass456.24
IUPAC Name5-[3-[[1-(2,2-dimethylpropyl)-4-propylindol-5-yl]oxymethyl]phenyl]pyridine-2-carboxylic acid
SMILESCCCc1c(OCc2cccc(-c3ccc(C(=O)O)nc3)c2)ccc2c1ccn2CC(C)(C)C
InChIInChI=1S/C29H32N2O3/c1-5-7-24-23-14-15-31(19-29(2,3)4)26(23)12-13-27(24)34-18-20-8-6-9-21(16-20)22-10-11-25(28(32)33)30-17-22/h6,8-17H,5,7,18-19H2,1-4H3,(H,32,33)
InChIKeyMHJPJOMQLXOXMY-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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Frequently Asked Questions

What is the IUPAC name of 5-[3-[[1-(2,2-dimethylpropyl)-4-propylindol-5-yl]oxymethyl]phenyl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[3-[[1-(2,2-dimethylpropyl)-4-propylindol-5-yl]oxymethyl]phenyl]pyridine-2-carboxylic acid (CID 11951626) is 5-[3-[[1-(2,2-dimethylpropyl)-4-propylindol-5-yl]oxymethyl]phenyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[3-[[1-(2,2-dimethylpropyl)-4-propylindol-5-yl]oxymethyl]phenyl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[3-[[1-(2,2-dimethylpropyl)-4-propylindol-5-yl]oxymethyl]phenyl]pyridine-2-carboxylic acid is CCCc1c(OCc2cccc(-c3ccc(C(=O)O)nc3)c2)ccc2c1ccn2CC(C)(C)C.
What is the InChIKey of 5-[3-[[1-(2,2-dimethylpropyl)-4-propylindol-5-yl]oxymethyl]phenyl]pyridine-2-carboxylic acid?
The InChIKey is MHJPJOMQLXOXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O3/c1-5-7-24-23-14-15-31(19-29(2,3)4)26(23)12-13-27(24)34-18-20-8-6-9-21(16-20)22-10-11-25(28(32)33)30-17-22/h6,8-17H,5,7,18-19H2,1-4H3,(H,32,33).
What are the key properties of 5-[3-[[1-(2,2-dimethylpropyl)-4-propylindol-5-yl]oxymethyl]phenyl]pyridine-2-carboxylic acid?
5-[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 5-[3-[[1-(2,2-dimethylpropyl)-4-propylindol-5-yl]oxymethyl]phenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 11951626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).