methyl 3-(5-phenyl-3-pyridinyl)-2-(1-piperidin-3-ylethyl)-1H-indole-4-carboxylate

C28H29N3O2 — CID 70113304

IUPACmethyl 3-(5-phenyl-3-pyridinyl)-2-(1-piperidin-3-ylethyl)-1H-indole-4-carboxylate
SMILESCOC(=O)c1cccc2[nH]c(C(C)C3CCCNC3)c(-c3cncc(-c4ccccc4)c3)c12
InChIInChI=1S/C28H29N3O2/c1-18(20-10-7-13-29-15-20)27-25(26-23(28(32)33-2)11-6-12-24(26)31-27)22-14-21(16-30-17-22)19-8-4-3-5-9-19/h3-6,8-9,11-12,14,16-18,20,29,31H,7,10,13,15H2,1-2H3
InChIKeyOONYLDJLTXPAHN-UHFFFAOYSA-N
MW439.56 g/mol
LogP5.79
Rot. Bonds5

About methyl 3-(5-phenyl-3-pyridinyl)-2-(1-piperidin-3-ylethyl)-1H-indole-4-carboxylate

methyl 3-(5-phenyl-3-pyridinyl)-2-(1-piperidin-3-ylethyl)-1H-indole-4-carboxylate (PubChem CID 70113304) has the molecular formula C28H29N3O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is methyl 3-(5-phenyl-3-pyridinyl)-2-(1-piperidin-3-ylethyl)-1H-indole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-(5-phenyl-3-pyridinyl)-2-(1-piperidin-3-ylethyl)-1H-indole-4-carboxylate
PubChem CID70113304
Molecular FormulaC28H29N3O2
Molecular Weight439.56 g/mol
Exact Mass439.23
IUPAC Namemethyl 3-(5-phenyl-3-pyridinyl)-2-(1-piperidin-3-ylethyl)-1H-indole-4-carboxylate
SMILESCOC(=O)c1cccc2[nH]c(C(C)C3CCCNC3)c(-c3cncc(-c4ccccc4)c3)c12
InChIInChI=1S/C28H29N3O2/c1-18(20-10-7-13-29-15-20)27-25(26-23(28(32)33-2)11-6-12-24(26)31-27)22-14-21(16-30-17-22)19-8-4-3-5-9-19/h3-6,8-9,11-12,14,16-18,20,29,31H,7,10,13,15H2,1-2H3
InChIKeyOONYLDJLTXPAHN-UHFFFAOYSA-N
XLogP5.79
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-phenyl-3-pyridinyl)-2-(1-piperidin-3-ylethyl)-1H-indole-4-carboxylate?
The IUPAC name of methyl 3-(5-phenyl-3-pyridinyl)-2-(1-piperidin-3-ylethyl)-1H-indole-4-carboxylate (CID 70113304) is methyl 3-(5-phenyl-3-pyridinyl)-2-(1-piperidin-3-ylethyl)-1H-indole-4-carboxylate.
What is the SMILES notation for methyl 3-(5-phenyl-3-pyridinyl)-2-(1-piperidin-3-ylethyl)-1H-indole-4-carboxylate?
The canonical SMILES for methyl 3-(5-phenyl-3-pyridinyl)-2-(1-piperidin-3-ylethyl)-1H-indole-4-carboxylate is COC(=O)c1cccc2[nH]c(C(C)C3CCCNC3)c(-c3cncc(-c4ccccc4)c3)c12.
What is the InChIKey of methyl 3-(5-phenyl-3-pyridinyl)-2-(1-piperidin-3-ylethyl)-1H-indole-4-carboxylate?
The InChIKey is OONYLDJLTXPAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O2/c1-18(20-10-7-13-29-15-20)27-25(26-23(28(32)33-2)11-6-12-24(26)31-27)22-14-21(16-30-17-22)19-8-4-3-5-9-19/h3-6,8-9,11-12,14,16-18,20,29,31H,7,10,13,15H2,1-2H3.
What are the key properties of methyl 3-(5-phenyl-3-pyridinyl)-2-(1-piperidin-3-ylethyl)-1H-indole-4-carboxylate?
methyl 3-(5-phenyl-3-pyridinyl)-2-(1-piperidin-3-ylethyl)-1H-indole-4-carboxylate has a molecular weight of 439.56 g/mol, XLogP of 5.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-phenyl-3-pyridinyl)-2-(1-piperidin-3-ylethyl)-1H-indole-4-carboxylate is sourced from PubChem (CID 70113304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).