2-(1-hydroxypentyl)-6-methyl-3-(2-phenylethyl)-1H-indole-5-carboxylic acid

C23H27NO3 — CID 11530695

IUPAC2-(1-hydroxypentyl)-6-methyl-3-(2-phenylethyl)-1H-indole-5-carboxylic acid
SMILESCCCCC(O)c1[nH]c2cc(C)c(C(=O)O)cc2c1CCc1ccccc1
InChIInChI=1S/C23H27NO3/c1-3-4-10-21(25)22-17(12-11-16-8-6-5-7-9-16)19-14-18(23(26)27)15(2)13-20(19)24-22/h5-9,13-14,21,24-25H,3-4,10-12H2,1-2H3,(H,26,27)
InChIKeyCTHUKURTASAUTM-UHFFFAOYSA-N
MW365.47 g/mol
LogP5.18
Rot. Bonds8

About 2-(1-hydroxypentyl)-6-methyl-3-(2-phenylethyl)-1H-indole-5-carboxylic acid

2-(1-hydroxypentyl)-6-methyl-3-(2-phenylethyl)-1H-indole-5-carboxylic acid (PubChem CID 11530695) has the molecular formula C23H27NO3 and a molecular weight of 365.47 g/mol. Its IUPAC name is 2-(1-hydroxypentyl)-6-methyl-3-(2-phenylethyl)-1H-indole-5-carboxylic acid.

Molecular Properties

Compound Name2-(1-hydroxypentyl)-6-methyl-3-(2-phenylethyl)-1H-indole-5-carboxylic acid
PubChem CID11530695
Molecular FormulaC23H27NO3
Molecular Weight365.47 g/mol
Exact Mass365.20
IUPAC Name2-(1-hydroxypentyl)-6-methyl-3-(2-phenylethyl)-1H-indole-5-carboxylic acid
SMILESCCCCC(O)c1[nH]c2cc(C)c(C(=O)O)cc2c1CCc1ccccc1
InChIInChI=1S/C23H27NO3/c1-3-4-10-21(25)22-17(12-11-16-8-6-5-7-9-16)19-14-18(23(26)27)15(2)13-20(19)24-22/h5-9,13-14,21,24-25H,3-4,10-12H2,1-2H3,(H,26,27)
InChIKeyCTHUKURTASAUTM-UHFFFAOYSA-N
XLogP5.18
TPSA73.32 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.47
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxypentyl)-6-methyl-3-(2-phenylethyl)-1H-indole-5-carboxylic acid?
The IUPAC name of 2-(1-hydroxypentyl)-6-methyl-3-(2-phenylethyl)-1H-indole-5-carboxylic acid (CID 11530695) is 2-(1-hydroxypentyl)-6-methyl-3-(2-phenylethyl)-1H-indole-5-carboxylic acid.
What is the SMILES notation for 2-(1-hydroxypentyl)-6-methyl-3-(2-phenylethyl)-1H-indole-5-carboxylic acid?
The canonical SMILES for 2-(1-hydroxypentyl)-6-methyl-3-(2-phenylethyl)-1H-indole-5-carboxylic acid is CCCCC(O)c1[nH]c2cc(C)c(C(=O)O)cc2c1CCc1ccccc1.
What is the InChIKey of 2-(1-hydroxypentyl)-6-methyl-3-(2-phenylethyl)-1H-indole-5-carboxylic acid?
The InChIKey is CTHUKURTASAUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO3/c1-3-4-10-21(25)22-17(12-11-16-8-6-5-7-9-16)19-14-18(23(26)27)15(2)13-20(19)24-22/h5-9,13-14,21,24-25H,3-4,10-12H2,1-2H3,(H,26,27).
What are the key properties of 2-(1-hydroxypentyl)-6-methyl-3-(2-phenylethyl)-1H-indole-5-carboxylic acid?
2-(1-hydroxypentyl)-6-methyl-3-(2-phenylethyl)-1H-indole-5-carboxylic acid has a molecular weight of 365.47 g/mol, XLogP of 5.18, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxypentyl)-6-methyl-3-(2-phenylethyl)-1H-indole-5-carboxylic acid is sourced from PubChem (CID 11530695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).