ethyl 5-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]pentanoate;hydrochloride

C27H29ClN2O3 — CID 45264954

IUPACethyl 5-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]pentanoate;hydrochloride
SMILESCCOC(=O)CCCCC1(Cc2ccncc2)C(=O)N(c2ccccc2)c2ccccc21.Cl
InChIInChI=1S/C27H28N2O3.ClH/c1-2-32-25(30)14-8-9-17-27(20-21-15-18-28-19-16-21)23-12-6-7-13-24(23)29(26(27)31)22-10-4-3-5-11-22;/h3-7,10-13,15-16,18-19H,2,8-9,14,17,20H2,1H3;1H
InChIKeyWIROWPOFUVQKFT-UHFFFAOYSA-N
MW464.99 g/mol
LogP5.79
Rot. Bonds9

About ethyl 5-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]pentanoate;hydrochloride

ethyl 5-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]pentanoate;hydrochloride (PubChem CID 45264954) has the molecular formula C27H29ClN2O3 and a molecular weight of 464.99 g/mol. Its IUPAC name is ethyl 5-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]pentanoate;hydrochloride.

Molecular Properties

Compound Nameethyl 5-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]pentanoate;hydrochloride
PubChem CID45264954
Molecular FormulaC27H29ClN2O3
Molecular Weight464.99 g/mol
Exact Mass464.19
IUPAC Nameethyl 5-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]pentanoate;hydrochloride
SMILESCCOC(=O)CCCCC1(Cc2ccncc2)C(=O)N(c2ccccc2)c2ccccc21.Cl
InChIInChI=1S/C27H28N2O3.ClH/c1-2-32-25(30)14-8-9-17-27(20-21-15-18-28-19-16-21)23-12-6-7-13-24(23)29(26(27)31)22-10-4-3-5-11-22;/h3-7,10-13,15-16,18-19H,2,8-9,14,17,20H2,1H3;1H
InChIKeyWIROWPOFUVQKFT-UHFFFAOYSA-N
XLogP5.79
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.99
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]pentanoate;hydrochloride?
The IUPAC name of ethyl 5-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]pentanoate;hydrochloride (CID 45264954) is ethyl 5-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]pentanoate;hydrochloride.
What is the SMILES notation for ethyl 5-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]pentanoate;hydrochloride?
The canonical SMILES for ethyl 5-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]pentanoate;hydrochloride is CCOC(=O)CCCCC1(Cc2ccncc2)C(=O)N(c2ccccc2)c2ccccc21.Cl.
What is the InChIKey of ethyl 5-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]pentanoate;hydrochloride?
The InChIKey is WIROWPOFUVQKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O3.ClH/c1-2-32-25(30)14-8-9-17-27(20-21-15-18-28-19-16-21)23-12-6-7-13-24(23)29(26(27)31)22-10-4-3-5-11-22;/h3-7,10-13,15-16,18-19H,2,8-9,14,17,20H2,1H3;1H.
What are the key properties of ethyl 5-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]pentanoate;hydrochloride?
ethyl 5-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]pentanoate;hydrochloride has a molecular weight of 464.99 g/mol, XLogP of 5.79, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]pentanoate;hydrochloride is sourced from PubChem (CID 45264954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).