sodium 2-(1-hydroxypentyl)-5-methyl-1-(2-phenylethyl)indole-6-carboxylate

C23H26NNaO3 — CID 53321063

IUPACsodium 2-(1-hydroxypentyl)-5-methyl-1-(2-phenylethyl)indole-6-carboxylate
SMILESCCCCC(O)c1cc2cc(C)c(C(=O)[O-])cc2n1CCc1ccccc1.[Na+]
InChIInChI=1S/C23H27NO3.Na/c1-3-4-10-22(25)21-14-18-13-16(2)19(23(26)27)15-20(18)24(21)12-11-17-8-6-5-7-9-17;/h5-9,13-15,22,25H,3-4,10-12H2,1-2H3,(H,26,27);/q;+1/p-1
InChIKeyVQUWCPGPKMXHQY-UHFFFAOYSA-M
MW387.46 g/mol
LogP0.78
Rot. Bonds8

About sodium 2-(1-hydroxypentyl)-5-methyl-1-(2-phenylethyl)indole-6-carboxylate

sodium 2-(1-hydroxypentyl)-5-methyl-1-(2-phenylethyl)indole-6-carboxylate (PubChem CID 53321063) has the molecular formula C23H26NNaO3 and a molecular weight of 387.46 g/mol. Its IUPAC name is sodium 2-(1-hydroxypentyl)-5-methyl-1-(2-phenylethyl)indole-6-carboxylate.

Molecular Properties

Compound Namesodium 2-(1-hydroxypentyl)-5-methyl-1-(2-phenylethyl)indole-6-carboxylate
PubChem CID53321063
Molecular FormulaC23H26NNaO3
Molecular Weight387.46 g/mol
Exact Mass387.18
IUPAC Namesodium 2-(1-hydroxypentyl)-5-methyl-1-(2-phenylethyl)indole-6-carboxylate
SMILESCCCCC(O)c1cc2cc(C)c(C(=O)[O-])cc2n1CCc1ccccc1.[Na+]
InChIInChI=1S/C23H27NO3.Na/c1-3-4-10-22(25)21-14-18-13-16(2)19(23(26)27)15-20(18)24(21)12-11-17-8-6-5-7-9-17;/h5-9,13-15,22,25H,3-4,10-12H2,1-2H3,(H,26,27);/q;+1/p-1
InChIKeyVQUWCPGPKMXHQY-UHFFFAOYSA-M
XLogP0.78
TPSA65.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of sodium 2-(1-hydroxypentyl)-5-methyl-1-(2-phenylethyl)indole-6-carboxylate?
The IUPAC name of sodium 2-(1-hydroxypentyl)-5-methyl-1-(2-phenylethyl)indole-6-carboxylate (CID 53321063) is sodium 2-(1-hydroxypentyl)-5-methyl-1-(2-phenylethyl)indole-6-carboxylate.
What is the SMILES notation for sodium 2-(1-hydroxypentyl)-5-methyl-1-(2-phenylethyl)indole-6-carboxylate?
The canonical SMILES for sodium 2-(1-hydroxypentyl)-5-methyl-1-(2-phenylethyl)indole-6-carboxylate is CCCCC(O)c1cc2cc(C)c(C(=O)[O-])cc2n1CCc1ccccc1.[Na+].
What is the InChIKey of sodium 2-(1-hydroxypentyl)-5-methyl-1-(2-phenylethyl)indole-6-carboxylate?
The InChIKey is VQUWCPGPKMXHQY-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H27NO3.Na/c1-3-4-10-22(25)21-14-18-13-16(2)19(23(26)27)15-20(18)24(21)12-11-17-8-6-5-7-9-17;/h5-9,13-15,22,25H,3-4,10-12H2,1-2H3,(H,26,27);/q;+1/p-1.
What are the key properties of sodium 2-(1-hydroxypentyl)-5-methyl-1-(2-phenylethyl)indole-6-carboxylate?
sodium 2-(1-hydroxypentyl)-5-methyl-1-(2-phenylethyl)indole-6-carboxylate has a molecular weight of 387.46 g/mol, XLogP of 0.78, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(1-hydroxypentyl)-5-methyl-1-(2-phenylethyl)indole-6-carboxylate is sourced from PubChem (CID 53321063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).