3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(1-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)propanamide

C29H37N3O2 — CID 2260048

IUPAC3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(1-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)propanamide
SMILESCN1CCc2c1nc1ccccc1c2NC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C29H37N3O2/c1-28(2,3)21-16-18(17-22(26(21)34)29(4,5)6)12-13-24(33)31-25-19-10-8-9-11-23(19)30-27-20(25)14-15-32(27)7/h8-11,16-17,34H,12-15H2,1-7H3,(H,30,31,33)
InChIKeyLUQCNCGGPKPYSY-UHFFFAOYSA-N
MW459.63 g/mol
LogP6.10
Rot. Bonds4

About 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(1-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)propanamide

3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(1-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)propanamide (PubChem CID 2260048) has the molecular formula C29H37N3O2 and a molecular weight of 459.63 g/mol. Its IUPAC name is 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(1-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)propanamide.

Molecular Properties

Compound Name3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(1-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)propanamide
PubChem CID2260048
Molecular FormulaC29H37N3O2
Molecular Weight459.63 g/mol
Exact Mass459.29
IUPAC Name3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(1-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)propanamide
SMILESCN1CCc2c1nc1ccccc1c2NC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C29H37N3O2/c1-28(2,3)21-16-18(17-22(26(21)34)29(4,5)6)12-13-24(33)31-25-19-10-8-9-11-23(19)30-27-20(25)14-15-32(27)7/h8-11,16-17,34H,12-15H2,1-7H3,(H,30,31,33)
InChIKeyLUQCNCGGPKPYSY-UHFFFAOYSA-N
XLogP6.10
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.63
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(1-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)propanamide?
The IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(1-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)propanamide (CID 2260048) is 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(1-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)propanamide.
What is the SMILES notation for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(1-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)propanamide?
The canonical SMILES for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(1-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)propanamide is CN1CCc2c1nc1ccccc1c2NC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(1-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)propanamide?
The InChIKey is LUQCNCGGPKPYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O2/c1-28(2,3)21-16-18(17-22(26(21)34)29(4,5)6)12-13-24(33)31-25-19-10-8-9-11-23(19)30-27-20(25)14-15-32(27)7/h8-11,16-17,34H,12-15H2,1-7H3,(H,30,31,33).
What are the key properties of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(1-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)propanamide?
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(1-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)propanamide has a molecular weight of 459.63 g/mol, XLogP of 6.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(1-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)propanamide is sourced from PubChem (CID 2260048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).