[3-[2-(2,6-diethyl-3-pyridinyl)-1-methylindol-6-yl]oxy-2,2-dimethylcyclopentyl] prop-2-enoate

C28H34N2O3 — CID 162253115

IUPAC[3-[2-(2,6-diethyl-3-pyridinyl)-1-methylindol-6-yl]oxy-2,2-dimethylcyclopentyl] prop-2-enoate
SMILESC=CC(=O)OC1CCC(Oc2ccc3cc(-c4ccc(CC)nc4CC)n(C)c3c2)C1(C)C
InChIInChI=1S/C28H34N2O3/c1-7-19-11-13-21(22(8-2)29-19)24-16-18-10-12-20(17-23(18)30(24)6)32-25-14-15-26(28(25,4)5)33-27(31)9-3/h9-13,16-17,25-26H,3,7-8,14-15H2,1-2,4-6H3
InChIKeyKFZRYZVWARTVHZ-UHFFFAOYSA-N
MW446.59 g/mol
LogP6.03
Rot. Bonds7

About [3-[2-(2,6-diethyl-3-pyridinyl)-1-methylindol-6-yl]oxy-2,2-dimethylcyclopentyl] prop-2-enoate

[3-[2-(2,6-diethyl-3-pyridinyl)-1-methylindol-6-yl]oxy-2,2-dimethylcyclopentyl] prop-2-enoate (PubChem CID 162253115) has the molecular formula C28H34N2O3 and a molecular weight of 446.59 g/mol. Its IUPAC name is [3-[2-(2,6-diethyl-3-pyridinyl)-1-methylindol-6-yl]oxy-2,2-dimethylcyclopentyl] prop-2-enoate.

Molecular Properties

Compound Name[3-[2-(2,6-diethyl-3-pyridinyl)-1-methylindol-6-yl]oxy-2,2-dimethylcyclopentyl] prop-2-enoate
PubChem CID162253115
Molecular FormulaC28H34N2O3
Molecular Weight446.59 g/mol
Exact Mass446.26
IUPAC Name[3-[2-(2,6-diethyl-3-pyridinyl)-1-methylindol-6-yl]oxy-2,2-dimethylcyclopentyl] prop-2-enoate
SMILESC=CC(=O)OC1CCC(Oc2ccc3cc(-c4ccc(CC)nc4CC)n(C)c3c2)C1(C)C
InChIInChI=1S/C28H34N2O3/c1-7-19-11-13-21(22(8-2)29-19)24-16-18-10-12-20(17-23(18)30(24)6)32-25-14-15-26(28(25,4)5)33-27(31)9-3/h9-13,16-17,25-26H,3,7-8,14-15H2,1-2,4-6H3
InChIKeyKFZRYZVWARTVHZ-UHFFFAOYSA-N
XLogP6.03
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.59
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[2-(2,6-diethyl-3-pyridinyl)-1-methylindol-6-yl]oxy-2,2-dimethylcyclopentyl] prop-2-enoate?
The IUPAC name of [3-[2-(2,6-diethyl-3-pyridinyl)-1-methylindol-6-yl]oxy-2,2-dimethylcyclopentyl] prop-2-enoate (CID 162253115) is [3-[2-(2,6-diethyl-3-pyridinyl)-1-methylindol-6-yl]oxy-2,2-dimethylcyclopentyl] prop-2-enoate.
What is the SMILES notation for [3-[2-(2,6-diethyl-3-pyridinyl)-1-methylindol-6-yl]oxy-2,2-dimethylcyclopentyl] prop-2-enoate?
The canonical SMILES for [3-[2-(2,6-diethyl-3-pyridinyl)-1-methylindol-6-yl]oxy-2,2-dimethylcyclopentyl] prop-2-enoate is C=CC(=O)OC1CCC(Oc2ccc3cc(-c4ccc(CC)nc4CC)n(C)c3c2)C1(C)C.
What is the InChIKey of [3-[2-(2,6-diethyl-3-pyridinyl)-1-methylindol-6-yl]oxy-2,2-dimethylcyclopentyl] prop-2-enoate?
The InChIKey is KFZRYZVWARTVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O3/c1-7-19-11-13-21(22(8-2)29-19)24-16-18-10-12-20(17-23(18)30(24)6)32-25-14-15-26(28(25,4)5)33-27(31)9-3/h9-13,16-17,25-26H,3,7-8,14-15H2,1-2,4-6H3.
What are the key properties of [3-[2-(2,6-diethyl-3-pyridinyl)-1-methylindol-6-yl]oxy-2,2-dimethylcyclopentyl] prop-2-enoate?
[3-[2-(2,6-diethyl-3-pyridinyl)-1-methylindol-6-yl]oxy-2,2-dimethylcyclopentyl] prop-2-enoate has a molecular weight of 446.59 g/mol, XLogP of 6.03, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(2,6-diethyl-3-pyridinyl)-1-methylindol-6-yl]oxy-2,2-dimethylcyclopentyl] prop-2-enoate is sourced from PubChem (CID 162253115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).