5,6-dimethoxy-2-[3-[methyl-[2-(4-phenylmethoxyphenyl)ethyl]amino]propyl]-2,3-dihydroinden-1-one

C30H35NO4 — CID 70363847

IUPAC5,6-dimethoxy-2-[3-[methyl-[2-(4-phenylmethoxyphenyl)ethyl]amino]propyl]-2,3-dihydroinden-1-one
SMILESCOc1cc2c(cc1OC)C(=O)C(CCCN(C)CCc1ccc(OCc3ccccc3)cc1)C2
InChIInChI=1S/C30H35NO4/c1-31(17-15-22-11-13-26(14-12-22)35-21-23-8-5-4-6-9-23)16-7-10-24-18-25-19-28(33-2)29(34-3)20-27(25)30(24)32/h4-6,8-9,11-14,19-20,24H,7,10,15-18,21H2,1-3H3
InChIKeyBAAZNNUPGRVRQN-UHFFFAOYSA-N
MW473.61 g/mol
LogP5.59
Rot. Bonds12

About 5,6-dimethoxy-2-[3-[methyl-[2-(4-phenylmethoxyphenyl)ethyl]amino]propyl]-2,3-dihydroinden-1-one

5,6-dimethoxy-2-[3-[methyl-[2-(4-phenylmethoxyphenyl)ethyl]amino]propyl]-2,3-dihydroinden-1-one (PubChem CID 70363847) has the molecular formula C30H35NO4 and a molecular weight of 473.61 g/mol. Its IUPAC name is 5,6-dimethoxy-2-[3-[methyl-[2-(4-phenylmethoxyphenyl)ethyl]amino]propyl]-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name5,6-dimethoxy-2-[3-[methyl-[2-(4-phenylmethoxyphenyl)ethyl]amino]propyl]-2,3-dihydroinden-1-one
PubChem CID70363847
Molecular FormulaC30H35NO4
Molecular Weight473.61 g/mol
Exact Mass473.26
IUPAC Name5,6-dimethoxy-2-[3-[methyl-[2-(4-phenylmethoxyphenyl)ethyl]amino]propyl]-2,3-dihydroinden-1-one
SMILESCOc1cc2c(cc1OC)C(=O)C(CCCN(C)CCc1ccc(OCc3ccccc3)cc1)C2
InChIInChI=1S/C30H35NO4/c1-31(17-15-22-11-13-26(14-12-22)35-21-23-8-5-4-6-9-23)16-7-10-24-18-25-19-28(33-2)29(34-3)20-27(25)30(24)32/h4-6,8-9,11-14,19-20,24H,7,10,15-18,21H2,1-3H3
InChIKeyBAAZNNUPGRVRQN-UHFFFAOYSA-N
XLogP5.59
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.61
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethoxy-2-[3-[methyl-[2-(4-phenylmethoxyphenyl)ethyl]amino]propyl]-2,3-dihydroinden-1-one?
The IUPAC name of 5,6-dimethoxy-2-[3-[methyl-[2-(4-phenylmethoxyphenyl)ethyl]amino]propyl]-2,3-dihydroinden-1-one (CID 70363847) is 5,6-dimethoxy-2-[3-[methyl-[2-(4-phenylmethoxyphenyl)ethyl]amino]propyl]-2,3-dihydroinden-1-one.
What is the SMILES notation for 5,6-dimethoxy-2-[3-[methyl-[2-(4-phenylmethoxyphenyl)ethyl]amino]propyl]-2,3-dihydroinden-1-one?
The canonical SMILES for 5,6-dimethoxy-2-[3-[methyl-[2-(4-phenylmethoxyphenyl)ethyl]amino]propyl]-2,3-dihydroinden-1-one is COc1cc2c(cc1OC)C(=O)C(CCCN(C)CCc1ccc(OCc3ccccc3)cc1)C2.
What is the InChIKey of 5,6-dimethoxy-2-[3-[methyl-[2-(4-phenylmethoxyphenyl)ethyl]amino]propyl]-2,3-dihydroinden-1-one?
The InChIKey is BAAZNNUPGRVRQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO4/c1-31(17-15-22-11-13-26(14-12-22)35-21-23-8-5-4-6-9-23)16-7-10-24-18-25-19-28(33-2)29(34-3)20-27(25)30(24)32/h4-6,8-9,11-14,19-20,24H,7,10,15-18,21H2,1-3H3.
What are the key properties of 5,6-dimethoxy-2-[3-[methyl-[2-(4-phenylmethoxyphenyl)ethyl]amino]propyl]-2,3-dihydroinden-1-one?
5,6-dimethoxy-2-[3-[methyl-[2-(4-phenylmethoxyphenyl)ethyl]amino]propyl]-2,3-dihydroinden-1-one has a molecular weight of 473.61 g/mol, XLogP of 5.59, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethoxy-2-[3-[methyl-[2-(4-phenylmethoxyphenyl)ethyl]amino]propyl]-2,3-dihydroinden-1-one is sourced from PubChem (CID 70363847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).