ethyl 5-(4-propan-2-yloxyphenyl)-1-(6-propan-2-yloxy-3-pyridinyl)indole-2-carboxylate

C28H30N2O4 — CID 68699637

IUPACethyl 5-(4-propan-2-yloxyphenyl)-1-(6-propan-2-yloxy-3-pyridinyl)indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(-c3ccc(OC(C)C)cc3)ccc2n1-c1ccc(OC(C)C)nc1
InChIInChI=1S/C28H30N2O4/c1-6-32-28(31)26-16-22-15-21(20-7-11-24(12-8-20)33-18(2)3)9-13-25(22)30(26)23-10-14-27(29-17-23)34-19(4)5/h7-19H,6H2,1-5H3
InChIKeyLMSMXAUTPXQGPV-UHFFFAOYSA-N
MW458.56 g/mol
LogP6.44
Rot. Bonds8

About ethyl 5-(4-propan-2-yloxyphenyl)-1-(6-propan-2-yloxy-3-pyridinyl)indole-2-carboxylate

ethyl 5-(4-propan-2-yloxyphenyl)-1-(6-propan-2-yloxy-3-pyridinyl)indole-2-carboxylate (PubChem CID 68699637) has the molecular formula C28H30N2O4 and a molecular weight of 458.56 g/mol. Its IUPAC name is ethyl 5-(4-propan-2-yloxyphenyl)-1-(6-propan-2-yloxy-3-pyridinyl)indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-propan-2-yloxyphenyl)-1-(6-propan-2-yloxy-3-pyridinyl)indole-2-carboxylate
PubChem CID68699637
Molecular FormulaC28H30N2O4
Molecular Weight458.56 g/mol
Exact Mass458.22
IUPAC Nameethyl 5-(4-propan-2-yloxyphenyl)-1-(6-propan-2-yloxy-3-pyridinyl)indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(-c3ccc(OC(C)C)cc3)ccc2n1-c1ccc(OC(C)C)nc1
InChIInChI=1S/C28H30N2O4/c1-6-32-28(31)26-16-22-15-21(20-7-11-24(12-8-20)33-18(2)3)9-13-25(22)30(26)23-10-14-27(29-17-23)34-19(4)5/h7-19H,6H2,1-5H3
InChIKeyLMSMXAUTPXQGPV-UHFFFAOYSA-N
XLogP6.44
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.56
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-propan-2-yloxyphenyl)-1-(6-propan-2-yloxy-3-pyridinyl)indole-2-carboxylate?
The IUPAC name of ethyl 5-(4-propan-2-yloxyphenyl)-1-(6-propan-2-yloxy-3-pyridinyl)indole-2-carboxylate (CID 68699637) is ethyl 5-(4-propan-2-yloxyphenyl)-1-(6-propan-2-yloxy-3-pyridinyl)indole-2-carboxylate.
What is the SMILES notation for ethyl 5-(4-propan-2-yloxyphenyl)-1-(6-propan-2-yloxy-3-pyridinyl)indole-2-carboxylate?
The canonical SMILES for ethyl 5-(4-propan-2-yloxyphenyl)-1-(6-propan-2-yloxy-3-pyridinyl)indole-2-carboxylate is CCOC(=O)c1cc2cc(-c3ccc(OC(C)C)cc3)ccc2n1-c1ccc(OC(C)C)nc1.
What is the InChIKey of ethyl 5-(4-propan-2-yloxyphenyl)-1-(6-propan-2-yloxy-3-pyridinyl)indole-2-carboxylate?
The InChIKey is LMSMXAUTPXQGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O4/c1-6-32-28(31)26-16-22-15-21(20-7-11-24(12-8-20)33-18(2)3)9-13-25(22)30(26)23-10-14-27(29-17-23)34-19(4)5/h7-19H,6H2,1-5H3.
What are the key properties of ethyl 5-(4-propan-2-yloxyphenyl)-1-(6-propan-2-yloxy-3-pyridinyl)indole-2-carboxylate?
ethyl 5-(4-propan-2-yloxyphenyl)-1-(6-propan-2-yloxy-3-pyridinyl)indole-2-carboxylate has a molecular weight of 458.56 g/mol, XLogP of 6.44, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-propan-2-yloxyphenyl)-1-(6-propan-2-yloxy-3-pyridinyl)indole-2-carboxylate is sourced from PubChem (CID 68699637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).