tert-butyl 5-cyclopropyl-2-[(1-propan-2-ylindol-4-yl)methyl]pyridine-3-carboxylate

C25H30N2O2 — CID 159249396

IUPACtert-butyl 5-cyclopropyl-2-[(1-propan-2-ylindol-4-yl)methyl]pyridine-3-carboxylate
SMILESCC(C)n1ccc2c(Cc3ncc(C4CC4)cc3C(=O)OC(C)(C)C)cccc21
InChIInChI=1S/C25H30N2O2/c1-16(2)27-12-11-20-18(7-6-8-23(20)27)14-22-21(24(28)29-25(3,4)5)13-19(15-26-22)17-9-10-17/h6-8,11-13,15-17H,9-10,14H2,1-5H3
InChIKeyWYLMOXLDDGVFOF-UHFFFAOYSA-N
MW390.53 g/mol
LogP6.04
Rot. Bonds5

About tert-butyl 5-cyclopropyl-2-[(1-propan-2-ylindol-4-yl)methyl]pyridine-3-carboxylate

tert-butyl 5-cyclopropyl-2-[(1-propan-2-ylindol-4-yl)methyl]pyridine-3-carboxylate (PubChem CID 159249396) has the molecular formula C25H30N2O2 and a molecular weight of 390.53 g/mol. Its IUPAC name is tert-butyl 5-cyclopropyl-2-[(1-propan-2-ylindol-4-yl)methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-cyclopropyl-2-[(1-propan-2-ylindol-4-yl)methyl]pyridine-3-carboxylate
PubChem CID159249396
Molecular FormulaC25H30N2O2
Molecular Weight390.53 g/mol
Exact Mass390.23
IUPAC Nametert-butyl 5-cyclopropyl-2-[(1-propan-2-ylindol-4-yl)methyl]pyridine-3-carboxylate
SMILESCC(C)n1ccc2c(Cc3ncc(C4CC4)cc3C(=O)OC(C)(C)C)cccc21
InChIInChI=1S/C25H30N2O2/c1-16(2)27-12-11-20-18(7-6-8-23(20)27)14-22-21(24(28)29-25(3,4)5)13-19(15-26-22)17-9-10-17/h6-8,11-13,15-17H,9-10,14H2,1-5H3
InChIKeyWYLMOXLDDGVFOF-UHFFFAOYSA-N
XLogP6.04
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.53
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-cyclopropyl-2-[(1-propan-2-ylindol-4-yl)methyl]pyridine-3-carboxylate?
The IUPAC name of tert-butyl 5-cyclopropyl-2-[(1-propan-2-ylindol-4-yl)methyl]pyridine-3-carboxylate (CID 159249396) is tert-butyl 5-cyclopropyl-2-[(1-propan-2-ylindol-4-yl)methyl]pyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 5-cyclopropyl-2-[(1-propan-2-ylindol-4-yl)methyl]pyridine-3-carboxylate?
The canonical SMILES for tert-butyl 5-cyclopropyl-2-[(1-propan-2-ylindol-4-yl)methyl]pyridine-3-carboxylate is CC(C)n1ccc2c(Cc3ncc(C4CC4)cc3C(=O)OC(C)(C)C)cccc21.
What is the InChIKey of tert-butyl 5-cyclopropyl-2-[(1-propan-2-ylindol-4-yl)methyl]pyridine-3-carboxylate?
The InChIKey is WYLMOXLDDGVFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O2/c1-16(2)27-12-11-20-18(7-6-8-23(20)27)14-22-21(24(28)29-25(3,4)5)13-19(15-26-22)17-9-10-17/h6-8,11-13,15-17H,9-10,14H2,1-5H3.
What are the key properties of tert-butyl 5-cyclopropyl-2-[(1-propan-2-ylindol-4-yl)methyl]pyridine-3-carboxylate?
tert-butyl 5-cyclopropyl-2-[(1-propan-2-ylindol-4-yl)methyl]pyridine-3-carboxylate has a molecular weight of 390.53 g/mol, XLogP of 6.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-cyclopropyl-2-[(1-propan-2-ylindol-4-yl)methyl]pyridine-3-carboxylate is sourced from PubChem (CID 159249396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).