5-[1-[[(2S)-1-[butyl(methyl)amino]propan-2-yl]amino]ethyl]-3,3-dimethyl-1H-indol-2-one

C20H33N3O — CID 167905703

IUPAC5-[1-[[(2S)-1-[butyl(methyl)amino]propan-2-yl]amino]ethyl]-3,3-dimethyl-1H-indol-2-one
SMILESCCCCN(C)C[C@H](C)NC(C)c1ccc2c(c1)C(C)(C)C(=O)N2
InChIInChI=1S/C20H33N3O/c1-7-8-11-23(6)13-14(2)21-15(3)16-9-10-18-17(12-16)20(4,5)19(24)22-18/h9-10,12,14-15,21H,7-8,11,13H2,1-6H3,(H,22,24)/t14-,15?/m0/s1
InChIKeyLMJSYAXAPDDZCU-MLCCFXAWSA-N
MW331.50 g/mol
LogP3.69
Rot. Bonds8

About 5-[1-[[(2S)-1-[butyl(methyl)amino]propan-2-yl]amino]ethyl]-3,3-dimethyl-1H-indol-2-one

5-[1-[[(2S)-1-[butyl(methyl)amino]propan-2-yl]amino]ethyl]-3,3-dimethyl-1H-indol-2-one (PubChem CID 167905703) has the molecular formula C20H33N3O and a molecular weight of 331.50 g/mol. Its IUPAC name is 5-[1-[[(2S)-1-[butyl(methyl)amino]propan-2-yl]amino]ethyl]-3,3-dimethyl-1H-indol-2-one.

Molecular Properties

Compound Name5-[1-[[(2S)-1-[butyl(methyl)amino]propan-2-yl]amino]ethyl]-3,3-dimethyl-1H-indol-2-one
PubChem CID167905703
Molecular FormulaC20H33N3O
Molecular Weight331.50 g/mol
Exact Mass331.26
IUPAC Name5-[1-[[(2S)-1-[butyl(methyl)amino]propan-2-yl]amino]ethyl]-3,3-dimethyl-1H-indol-2-one
SMILESCCCCN(C)C[C@H](C)NC(C)c1ccc2c(c1)C(C)(C)C(=O)N2
InChIInChI=1S/C20H33N3O/c1-7-8-11-23(6)13-14(2)21-15(3)16-9-10-18-17(12-16)20(4,5)19(24)22-18/h9-10,12,14-15,21H,7-8,11,13H2,1-6H3,(H,22,24)/t14-,15?/m0/s1
InChIKeyLMJSYAXAPDDZCU-MLCCFXAWSA-N
XLogP3.69
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.50
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[[(2S)-1-[butyl(methyl)amino]propan-2-yl]amino]ethyl]-3,3-dimethyl-1H-indol-2-one?
The IUPAC name of 5-[1-[[(2S)-1-[butyl(methyl)amino]propan-2-yl]amino]ethyl]-3,3-dimethyl-1H-indol-2-one (CID 167905703) is 5-[1-[[(2S)-1-[butyl(methyl)amino]propan-2-yl]amino]ethyl]-3,3-dimethyl-1H-indol-2-one.
What is the SMILES notation for 5-[1-[[(2S)-1-[butyl(methyl)amino]propan-2-yl]amino]ethyl]-3,3-dimethyl-1H-indol-2-one?
The canonical SMILES for 5-[1-[[(2S)-1-[butyl(methyl)amino]propan-2-yl]amino]ethyl]-3,3-dimethyl-1H-indol-2-one is CCCCN(C)C[C@H](C)NC(C)c1ccc2c(c1)C(C)(C)C(=O)N2.
What is the InChIKey of 5-[1-[[(2S)-1-[butyl(methyl)amino]propan-2-yl]amino]ethyl]-3,3-dimethyl-1H-indol-2-one?
The InChIKey is LMJSYAXAPDDZCU-MLCCFXAWSA-N. The full InChI is InChI=1S/C20H33N3O/c1-7-8-11-23(6)13-14(2)21-15(3)16-9-10-18-17(12-16)20(4,5)19(24)22-18/h9-10,12,14-15,21H,7-8,11,13H2,1-6H3,(H,22,24)/t14-,15?/m0/s1.
What are the key properties of 5-[1-[[(2S)-1-[butyl(methyl)amino]propan-2-yl]amino]ethyl]-3,3-dimethyl-1H-indol-2-one?
5-[1-[[(2S)-1-[butyl(methyl)amino]propan-2-yl]amino]ethyl]-3,3-dimethyl-1H-indol-2-one has a molecular weight of 331.50 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[[(2S)-1-[butyl(methyl)amino]propan-2-yl]amino]ethyl]-3,3-dimethyl-1H-indol-2-one is sourced from PubChem (CID 167905703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).