2-methyl-1-[1-[[[5-(1-methylindol-2-yl)-3-pyridinyl]amino]methyl]cyclobutyl]propan-1-one

C23H27N3O — CID 59534658

IUPAC2-methyl-1-[1-[[[5-(1-methylindol-2-yl)-3-pyridinyl]amino]methyl]cyclobutyl]propan-1-one
SMILESCC(C)C(=O)C1(CNc2cncc(-c3cc4ccccc4n3C)c2)CCC1
InChIInChI=1S/C23H27N3O/c1-16(2)22(27)23(9-6-10-23)15-25-19-11-18(13-24-14-19)21-12-17-7-4-5-8-20(17)26(21)3/h4-5,7-8,11-14,16,25H,6,9-10,15H2,1-3H3
InChIKeyGQWMROXEYZFFLE-UHFFFAOYSA-N
MW361.49 g/mol
LogP5.05
Rot. Bonds6

About 2-methyl-1-[1-[[[5-(1-methylindol-2-yl)-3-pyridinyl]amino]methyl]cyclobutyl]propan-1-one

2-methyl-1-[1-[[[5-(1-methylindol-2-yl)-3-pyridinyl]amino]methyl]cyclobutyl]propan-1-one (PubChem CID 59534658) has the molecular formula C23H27N3O and a molecular weight of 361.49 g/mol. Its IUPAC name is 2-methyl-1-[1-[[[5-(1-methylindol-2-yl)-3-pyridinyl]amino]methyl]cyclobutyl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[1-[[[5-(1-methylindol-2-yl)-3-pyridinyl]amino]methyl]cyclobutyl]propan-1-one
PubChem CID59534658
Molecular FormulaC23H27N3O
Molecular Weight361.49 g/mol
Exact Mass361.22
IUPAC Name2-methyl-1-[1-[[[5-(1-methylindol-2-yl)-3-pyridinyl]amino]methyl]cyclobutyl]propan-1-one
SMILESCC(C)C(=O)C1(CNc2cncc(-c3cc4ccccc4n3C)c2)CCC1
InChIInChI=1S/C23H27N3O/c1-16(2)22(27)23(9-6-10-23)15-25-19-11-18(13-24-14-19)21-12-17-7-4-5-8-20(17)26(21)3/h4-5,7-8,11-14,16,25H,6,9-10,15H2,1-3H3
InChIKeyGQWMROXEYZFFLE-UHFFFAOYSA-N
XLogP5.05
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.49
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[1-[[[5-(1-methylindol-2-yl)-3-pyridinyl]amino]methyl]cyclobutyl]propan-1-one?
The IUPAC name of 2-methyl-1-[1-[[[5-(1-methylindol-2-yl)-3-pyridinyl]amino]methyl]cyclobutyl]propan-1-one (CID 59534658) is 2-methyl-1-[1-[[[5-(1-methylindol-2-yl)-3-pyridinyl]amino]methyl]cyclobutyl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[1-[[[5-(1-methylindol-2-yl)-3-pyridinyl]amino]methyl]cyclobutyl]propan-1-one?
The canonical SMILES for 2-methyl-1-[1-[[[5-(1-methylindol-2-yl)-3-pyridinyl]amino]methyl]cyclobutyl]propan-1-one is CC(C)C(=O)C1(CNc2cncc(-c3cc4ccccc4n3C)c2)CCC1.
What is the InChIKey of 2-methyl-1-[1-[[[5-(1-methylindol-2-yl)-3-pyridinyl]amino]methyl]cyclobutyl]propan-1-one?
The InChIKey is GQWMROXEYZFFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O/c1-16(2)22(27)23(9-6-10-23)15-25-19-11-18(13-24-14-19)21-12-17-7-4-5-8-20(17)26(21)3/h4-5,7-8,11-14,16,25H,6,9-10,15H2,1-3H3.
What are the key properties of 2-methyl-1-[1-[[[5-(1-methylindol-2-yl)-3-pyridinyl]amino]methyl]cyclobutyl]propan-1-one?
2-methyl-1-[1-[[[5-(1-methylindol-2-yl)-3-pyridinyl]amino]methyl]cyclobutyl]propan-1-one has a molecular weight of 361.49 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[1-[[[5-(1-methylindol-2-yl)-3-pyridinyl]amino]methyl]cyclobutyl]propan-1-one is sourced from PubChem (CID 59534658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).