1-butyl-3-[(1-butyl-2-methylindol-3-yl)-pyridin-4-ylmethyl]-2-methylindole

C32H37N3 — CID 19888216

IUPAC1-butyl-3-[(1-butyl-2-methylindol-3-yl)-pyridin-4-ylmethyl]-2-methylindole
SMILESCCCCn1c(C)c(C(c2ccncc2)c2c(C)n(CCCC)c3ccccc23)c2ccccc21
InChIInChI=1S/C32H37N3/c1-5-7-21-34-23(3)30(26-13-9-11-15-28(26)34)32(25-17-19-33-20-18-25)31-24(4)35(22-8-6-2)29-16-12-10-14-27(29)31/h9-20,32H,5-8,21-22H2,1-4H3
InChIKeyJXAZQIYLMGMGPJ-UHFFFAOYSA-N
MW463.67 g/mol
LogP8.39
Rot. Bonds9

About 1-butyl-3-[(1-butyl-2-methylindol-3-yl)-pyridin-4-ylmethyl]-2-methylindole

1-butyl-3-[(1-butyl-2-methylindol-3-yl)-pyridin-4-ylmethyl]-2-methylindole (PubChem CID 19888216) has the molecular formula C32H37N3 and a molecular weight of 463.67 g/mol. Its IUPAC name is 1-butyl-3-[(1-butyl-2-methylindol-3-yl)-pyridin-4-ylmethyl]-2-methylindole.

Molecular Properties

Compound Name1-butyl-3-[(1-butyl-2-methylindol-3-yl)-pyridin-4-ylmethyl]-2-methylindole
PubChem CID19888216
Molecular FormulaC32H37N3
Molecular Weight463.67 g/mol
Exact Mass463.30
IUPAC Name1-butyl-3-[(1-butyl-2-methylindol-3-yl)-pyridin-4-ylmethyl]-2-methylindole
SMILESCCCCn1c(C)c(C(c2ccncc2)c2c(C)n(CCCC)c3ccccc23)c2ccccc21
InChIInChI=1S/C32H37N3/c1-5-7-21-34-23(3)30(26-13-9-11-15-28(26)34)32(25-17-19-33-20-18-25)31-24(4)35(22-8-6-2)29-16-12-10-14-27(29)31/h9-20,32H,5-8,21-22H2,1-4H3
InChIKeyJXAZQIYLMGMGPJ-UHFFFAOYSA-N
XLogP8.39
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.67
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[(1-butyl-2-methylindol-3-yl)-pyridin-4-ylmethyl]-2-methylindole?
The IUPAC name of 1-butyl-3-[(1-butyl-2-methylindol-3-yl)-pyridin-4-ylmethyl]-2-methylindole (CID 19888216) is 1-butyl-3-[(1-butyl-2-methylindol-3-yl)-pyridin-4-ylmethyl]-2-methylindole.
What is the SMILES notation for 1-butyl-3-[(1-butyl-2-methylindol-3-yl)-pyridin-4-ylmethyl]-2-methylindole?
The canonical SMILES for 1-butyl-3-[(1-butyl-2-methylindol-3-yl)-pyridin-4-ylmethyl]-2-methylindole is CCCCn1c(C)c(C(c2ccncc2)c2c(C)n(CCCC)c3ccccc23)c2ccccc21.
What is the InChIKey of 1-butyl-3-[(1-butyl-2-methylindol-3-yl)-pyridin-4-ylmethyl]-2-methylindole?
The InChIKey is JXAZQIYLMGMGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3/c1-5-7-21-34-23(3)30(26-13-9-11-15-28(26)34)32(25-17-19-33-20-18-25)31-24(4)35(22-8-6-2)29-16-12-10-14-27(29)31/h9-20,32H,5-8,21-22H2,1-4H3.
What are the key properties of 1-butyl-3-[(1-butyl-2-methylindol-3-yl)-pyridin-4-ylmethyl]-2-methylindole?
1-butyl-3-[(1-butyl-2-methylindol-3-yl)-pyridin-4-ylmethyl]-2-methylindole has a molecular weight of 463.67 g/mol, XLogP of 8.39, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[(1-butyl-2-methylindol-3-yl)-pyridin-4-ylmethyl]-2-methylindole is sourced from PubChem (CID 19888216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).