methyl 2-[[(5-chloro-1-methylindole-2-carbonyl)amino]methyl]-4,4-dimethylpentanoate

C19H25ClN2O3 — CID 166342088

IUPACmethyl 2-[[(5-chloro-1-methylindole-2-carbonyl)amino]methyl]-4,4-dimethylpentanoate
SMILESCOC(=O)C(CNC(=O)c1cc2cc(Cl)ccc2n1C)CC(C)(C)C
InChIInChI=1S/C19H25ClN2O3/c1-19(2,3)10-13(18(24)25-5)11-21-17(23)16-9-12-8-14(20)6-7-15(12)22(16)4/h6-9,13H,10-11H2,1-5H3,(H,21,23)
InChIKeyNCTSTGDDUVLMEM-UHFFFAOYSA-N
MW364.87 g/mol
LogP3.79
Rot. Bonds5

About methyl 2-[[(5-chloro-1-methylindole-2-carbonyl)amino]methyl]-4,4-dimethylpentanoate

methyl 2-[[(5-chloro-1-methylindole-2-carbonyl)amino]methyl]-4,4-dimethylpentanoate (PubChem CID 166342088) has the molecular formula C19H25ClN2O3 and a molecular weight of 364.87 g/mol. Its IUPAC name is methyl 2-[[(5-chloro-1-methylindole-2-carbonyl)amino]methyl]-4,4-dimethylpentanoate.

Molecular Properties

Compound Namemethyl 2-[[(5-chloro-1-methylindole-2-carbonyl)amino]methyl]-4,4-dimethylpentanoate
PubChem CID166342088
Molecular FormulaC19H25ClN2O3
Molecular Weight364.87 g/mol
Exact Mass364.16
IUPAC Namemethyl 2-[[(5-chloro-1-methylindole-2-carbonyl)amino]methyl]-4,4-dimethylpentanoate
SMILESCOC(=O)C(CNC(=O)c1cc2cc(Cl)ccc2n1C)CC(C)(C)C
InChIInChI=1S/C19H25ClN2O3/c1-19(2,3)10-13(18(24)25-5)11-21-17(23)16-9-12-8-14(20)6-7-15(12)22(16)4/h6-9,13H,10-11H2,1-5H3,(H,21,23)
InChIKeyNCTSTGDDUVLMEM-UHFFFAOYSA-N
XLogP3.79
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.87
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[[(5-chloro-1-methylindole-2-carbonyl)amino]methyl]-4,4-dimethylpentanoate with MolForge

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Related Compounds

methyl 5-chloro-1-methylindole-2-carboxylate
CID 4777715
tert-butyl 3-(5-chloro-1-methylindol-2-yl)-3-oxopropanoate
CID 91475479
5-chloro-1-methyl-N-[2-methyl-3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]indole-2-carboxamide
CID 166357837
methyl 2-amino-2-(5-chloro-1-methylindol-2-yl)acetate
CID 115072020
2-[[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoyl]amino]acetic acid
CID 7070087
1-(5-chloro-1-methylindol-2-yl)ethanone;ethane
CID 145281717
2-[(6-chloro-1-methylindole-2-carbonyl)amino]acetic acid
CID 110835856
5-chloro-1-methyl-N-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]indole-2-carboxamide
CID 67290649
3-[[(2S,3R)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]-3-methylpentanoyl]amino]propanoate
CID 7633390
(2S)-2-[[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoyl]amino]-4-methylpentanoate
CID 7070152
(2S,3S)-2-[[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoyl]amino]-3-methylpentanoic acid
CID 25427466
5-chloro-N-(diaminomethylidene)-1-methylindole-2-carboxamide
CID 15290298

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(5-chloro-1-methylindole-2-carbonyl)amino]methyl]-4,4-dimethylpentanoate?
The IUPAC name of methyl 2-[[(5-chloro-1-methylindole-2-carbonyl)amino]methyl]-4,4-dimethylpentanoate (CID 166342088) is methyl 2-[[(5-chloro-1-methylindole-2-carbonyl)amino]methyl]-4,4-dimethylpentanoate.
What is the SMILES notation for methyl 2-[[(5-chloro-1-methylindole-2-carbonyl)amino]methyl]-4,4-dimethylpentanoate?
The canonical SMILES for methyl 2-[[(5-chloro-1-methylindole-2-carbonyl)amino]methyl]-4,4-dimethylpentanoate is COC(=O)C(CNC(=O)c1cc2cc(Cl)ccc2n1C)CC(C)(C)C.
What is the InChIKey of methyl 2-[[(5-chloro-1-methylindole-2-carbonyl)amino]methyl]-4,4-dimethylpentanoate?
The InChIKey is NCTSTGDDUVLMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN2O3/c1-19(2,3)10-13(18(24)25-5)11-21-17(23)16-9-12-8-14(20)6-7-15(12)22(16)4/h6-9,13H,10-11H2,1-5H3,(H,21,23).
What are the key properties of methyl 2-[[(5-chloro-1-methylindole-2-carbonyl)amino]methyl]-4,4-dimethylpentanoate?
methyl 2-[[(5-chloro-1-methylindole-2-carbonyl)amino]methyl]-4,4-dimethylpentanoate has a molecular weight of 364.87 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(5-chloro-1-methylindole-2-carbonyl)amino]methyl]-4,4-dimethylpentanoate is sourced from PubChem (CID 166342088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).