methyl 5-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1H-indole-2-carboxylate

C29H24N2O4 — CID 171788735

IUPACmethyl 5-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1H-indole-2-carboxylate
SMILESCOC(=O)c1cc2cc(-c3ccc(OCc4ccccc4)nc3OCc3ccccc3)ccc2[nH]1
InChIInChI=1S/C29H24N2O4/c1-33-29(32)26-17-23-16-22(12-14-25(23)30-26)24-13-15-27(34-18-20-8-4-2-5-9-20)31-28(24)35-19-21-10-6-3-7-11-21/h2-17,30H,18-19H2,1H3
InChIKeyDERKQOAYKNZZCS-UHFFFAOYSA-N
MW464.52 g/mol
LogP6.17
Rot. Bonds8

About methyl 5-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1H-indole-2-carboxylate

methyl 5-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1H-indole-2-carboxylate (PubChem CID 171788735) has the molecular formula C29H24N2O4 and a molecular weight of 464.52 g/mol. Its IUPAC name is methyl 5-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1H-indole-2-carboxylate
PubChem CID171788735
Molecular FormulaC29H24N2O4
Molecular Weight464.52 g/mol
Exact Mass464.17
IUPAC Namemethyl 5-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1H-indole-2-carboxylate
SMILESCOC(=O)c1cc2cc(-c3ccc(OCc4ccccc4)nc3OCc3ccccc3)ccc2[nH]1
InChIInChI=1S/C29H24N2O4/c1-33-29(32)26-17-23-16-22(12-14-25(23)30-26)24-13-15-27(34-18-20-8-4-2-5-9-20)31-28(24)35-19-21-10-6-3-7-11-21/h2-17,30H,18-19H2,1H3
InChIKeyDERKQOAYKNZZCS-UHFFFAOYSA-N
XLogP6.17
TPSA73.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.52
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1H-indole-2-carboxylate?
The IUPAC name of methyl 5-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1H-indole-2-carboxylate (CID 171788735) is methyl 5-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 5-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1H-indole-2-carboxylate?
The canonical SMILES for methyl 5-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1H-indole-2-carboxylate is COC(=O)c1cc2cc(-c3ccc(OCc4ccccc4)nc3OCc3ccccc3)ccc2[nH]1.
What is the InChIKey of methyl 5-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1H-indole-2-carboxylate?
The InChIKey is DERKQOAYKNZZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2O4/c1-33-29(32)26-17-23-16-22(12-14-25(23)30-26)24-13-15-27(34-18-20-8-4-2-5-9-20)31-28(24)35-19-21-10-6-3-7-11-21/h2-17,30H,18-19H2,1H3.
What are the key properties of methyl 5-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1H-indole-2-carboxylate?
methyl 5-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1H-indole-2-carboxylate has a molecular weight of 464.52 g/mol, XLogP of 6.17, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1H-indole-2-carboxylate is sourced from PubChem (CID 171788735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).