2-[5-[ethyl-[(2-methoxyphenyl)methyl]amino]pentyl]-5,6-dimethoxy-2,3-dihydroinden-1-one

C26H35NO4 — CID 10251832

IUPAC2-[5-[ethyl-[(2-methoxyphenyl)methyl]amino]pentyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
SMILESCCN(CCCCCC1Cc2cc(OC)c(OC)cc2C1=O)Cc1ccccc1OC
InChIInChI=1S/C26H35NO4/c1-5-27(18-20-12-8-9-13-23(20)29-2)14-10-6-7-11-19-15-21-16-24(30-3)25(31-4)17-22(21)26(19)28/h8-9,12-13,16-17,19H,5-7,10-11,14-15,18H2,1-4H3
InChIKeyPNORNHQDZBPDRE-UHFFFAOYSA-N
MW425.57 g/mol
LogP5.15
Rot. Bonds12

About 2-[5-[ethyl-[(2-methoxyphenyl)methyl]amino]pentyl]-5,6-dimethoxy-2,3-dihydroinden-1-one

2-[5-[ethyl-[(2-methoxyphenyl)methyl]amino]pentyl]-5,6-dimethoxy-2,3-dihydroinden-1-one (PubChem CID 10251832) has the molecular formula C26H35NO4 and a molecular weight of 425.57 g/mol. Its IUPAC name is 2-[5-[ethyl-[(2-methoxyphenyl)methyl]amino]pentyl]-5,6-dimethoxy-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name2-[5-[ethyl-[(2-methoxyphenyl)methyl]amino]pentyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
PubChem CID10251832
Molecular FormulaC26H35NO4
Molecular Weight425.57 g/mol
Exact Mass425.26
IUPAC Name2-[5-[ethyl-[(2-methoxyphenyl)methyl]amino]pentyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
SMILESCCN(CCCCCC1Cc2cc(OC)c(OC)cc2C1=O)Cc1ccccc1OC
InChIInChI=1S/C26H35NO4/c1-5-27(18-20-12-8-9-13-23(20)29-2)14-10-6-7-11-19-15-21-16-24(30-3)25(31-4)17-22(21)26(19)28/h8-9,12-13,16-17,19H,5-7,10-11,14-15,18H2,1-4H3
InChIKeyPNORNHQDZBPDRE-UHFFFAOYSA-N
XLogP5.15
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.57
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-[5-[ethyl-[(2-methoxyphenyl)methyl]amino]pentyl]-5,6-dimethoxy-2,3-dihydroinden-1-one?
The IUPAC name of 2-[5-[ethyl-[(2-methoxyphenyl)methyl]amino]pentyl]-5,6-dimethoxy-2,3-dihydroinden-1-one (CID 10251832) is 2-[5-[ethyl-[(2-methoxyphenyl)methyl]amino]pentyl]-5,6-dimethoxy-2,3-dihydroinden-1-one.
What is the SMILES notation for 2-[5-[ethyl-[(2-methoxyphenyl)methyl]amino]pentyl]-5,6-dimethoxy-2,3-dihydroinden-1-one?
The canonical SMILES for 2-[5-[ethyl-[(2-methoxyphenyl)methyl]amino]pentyl]-5,6-dimethoxy-2,3-dihydroinden-1-one is CCN(CCCCCC1Cc2cc(OC)c(OC)cc2C1=O)Cc1ccccc1OC.
What is the InChIKey of 2-[5-[ethyl-[(2-methoxyphenyl)methyl]amino]pentyl]-5,6-dimethoxy-2,3-dihydroinden-1-one?
The InChIKey is PNORNHQDZBPDRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO4/c1-5-27(18-20-12-8-9-13-23(20)29-2)14-10-6-7-11-19-15-21-16-24(30-3)25(31-4)17-22(21)26(19)28/h8-9,12-13,16-17,19H,5-7,10-11,14-15,18H2,1-4H3.
What are the key properties of 2-[5-[ethyl-[(2-methoxyphenyl)methyl]amino]pentyl]-5,6-dimethoxy-2,3-dihydroinden-1-one?
2-[5-[ethyl-[(2-methoxyphenyl)methyl]amino]pentyl]-5,6-dimethoxy-2,3-dihydroinden-1-one has a molecular weight of 425.57 g/mol, XLogP of 5.15, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[ethyl-[(2-methoxyphenyl)methyl]amino]pentyl]-5,6-dimethoxy-2,3-dihydroinden-1-one is sourced from PubChem (CID 10251832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).