methyl (2S)-4-methyl-2-[[2-(5-quinolin-3-ylindol-1-yl)acetyl]amino]pentanoate

C26H27N3O3 — CID 118708042

IUPACmethyl (2S)-4-methyl-2-[[2-(5-quinolin-3-ylindol-1-yl)acetyl]amino]pentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)Cn1ccc2cc(-c3cnc4ccccc4c3)ccc21
InChIInChI=1S/C26H27N3O3/c1-17(2)12-23(26(31)32-3)28-25(30)16-29-11-10-20-13-18(8-9-24(20)29)21-14-19-6-4-5-7-22(19)27-15-21/h4-11,13-15,17,23H,12,16H2,1-3H3,(H,28,30)/t23-/m0/s1
InChIKeyKKPUOVKCOJKCAW-QHCPKHFHSA-N
MW429.52 g/mol
LogP4.56
Rot. Bonds7

About methyl (2S)-4-methyl-2-[[2-(5-quinolin-3-ylindol-1-yl)acetyl]amino]pentanoate

methyl (2S)-4-methyl-2-[[2-(5-quinolin-3-ylindol-1-yl)acetyl]amino]pentanoate (PubChem CID 118708042) has the molecular formula C26H27N3O3 and a molecular weight of 429.52 g/mol. Its IUPAC name is methyl (2S)-4-methyl-2-[[2-(5-quinolin-3-ylindol-1-yl)acetyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl (2S)-4-methyl-2-[[2-(5-quinolin-3-ylindol-1-yl)acetyl]amino]pentanoate
PubChem CID118708042
Molecular FormulaC26H27N3O3
Molecular Weight429.52 g/mol
Exact Mass429.21
IUPAC Namemethyl (2S)-4-methyl-2-[[2-(5-quinolin-3-ylindol-1-yl)acetyl]amino]pentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)Cn1ccc2cc(-c3cnc4ccccc4c3)ccc21
InChIInChI=1S/C26H27N3O3/c1-17(2)12-23(26(31)32-3)28-25(30)16-29-11-10-20-13-18(8-9-24(20)29)21-14-19-6-4-5-7-22(19)27-15-21/h4-11,13-15,17,23H,12,16H2,1-3H3,(H,28,30)/t23-/m0/s1
InChIKeyKKPUOVKCOJKCAW-QHCPKHFHSA-N
XLogP4.56
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-methyl-2-[[2-(5-quinolin-3-ylindol-1-yl)acetyl]amino]pentanoate?
The IUPAC name of methyl (2S)-4-methyl-2-[[2-(5-quinolin-3-ylindol-1-yl)acetyl]amino]pentanoate (CID 118708042) is methyl (2S)-4-methyl-2-[[2-(5-quinolin-3-ylindol-1-yl)acetyl]amino]pentanoate.
What is the SMILES notation for methyl (2S)-4-methyl-2-[[2-(5-quinolin-3-ylindol-1-yl)acetyl]amino]pentanoate?
The canonical SMILES for methyl (2S)-4-methyl-2-[[2-(5-quinolin-3-ylindol-1-yl)acetyl]amino]pentanoate is COC(=O)[C@H](CC(C)C)NC(=O)Cn1ccc2cc(-c3cnc4ccccc4c3)ccc21.
What is the InChIKey of methyl (2S)-4-methyl-2-[[2-(5-quinolin-3-ylindol-1-yl)acetyl]amino]pentanoate?
The InChIKey is KKPUOVKCOJKCAW-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H27N3O3/c1-17(2)12-23(26(31)32-3)28-25(30)16-29-11-10-20-13-18(8-9-24(20)29)21-14-19-6-4-5-7-22(19)27-15-21/h4-11,13-15,17,23H,12,16H2,1-3H3,(H,28,30)/t23-/m0/s1.
What are the key properties of methyl (2S)-4-methyl-2-[[2-(5-quinolin-3-ylindol-1-yl)acetyl]amino]pentanoate?
methyl (2S)-4-methyl-2-[[2-(5-quinolin-3-ylindol-1-yl)acetyl]amino]pentanoate has a molecular weight of 429.52 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-methyl-2-[[2-(5-quinolin-3-ylindol-1-yl)acetyl]amino]pentanoate is sourced from PubChem (CID 118708042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).