methyl (2S)-2-[(2-butyl-5-chloro-3-methylimidazole-4-carbonyl)amino]-3-(1H-indol-3-yl)propanoate

C21H25ClN4O3 — CID 122179872

IUPACmethyl (2S)-2-[(2-butyl-5-chloro-3-methylimidazole-4-carbonyl)amino]-3-(1H-indol-3-yl)propanoate
SMILESCCCCc1nc(Cl)c(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OC)n1C
InChIInChI=1S/C21H25ClN4O3/c1-4-5-10-17-25-19(22)18(26(17)2)20(27)24-16(21(28)29-3)11-13-12-23-15-9-7-6-8-14(13)15/h6-9,12,16,23H,4-5,10-11H2,1-3H3,(H,24,27)/t16-/m0/s1
InChIKeyCJUAPWRCTQMEIM-INIZCTEOSA-N
MW416.91 g/mol
LogP3.41
Rot. Bonds8

About methyl (2S)-2-[(2-butyl-5-chloro-3-methylimidazole-4-carbonyl)amino]-3-(1H-indol-3-yl)propanoate

methyl (2S)-2-[(2-butyl-5-chloro-3-methylimidazole-4-carbonyl)amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 122179872) has the molecular formula C21H25ClN4O3 and a molecular weight of 416.91 g/mol. Its IUPAC name is methyl (2S)-2-[(2-butyl-5-chloro-3-methylimidazole-4-carbonyl)amino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-butyl-5-chloro-3-methylimidazole-4-carbonyl)amino]-3-(1H-indol-3-yl)propanoate
PubChem CID122179872
Molecular FormulaC21H25ClN4O3
Molecular Weight416.91 g/mol
Exact Mass416.16
IUPAC Namemethyl (2S)-2-[(2-butyl-5-chloro-3-methylimidazole-4-carbonyl)amino]-3-(1H-indol-3-yl)propanoate
SMILESCCCCc1nc(Cl)c(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OC)n1C
InChIInChI=1S/C21H25ClN4O3/c1-4-5-10-17-25-19(22)18(26(17)2)20(27)24-16(21(28)29-3)11-13-12-23-15-9-7-6-8-14(13)15/h6-9,12,16,23H,4-5,10-11H2,1-3H3,(H,24,27)/t16-/m0/s1
InChIKeyCJUAPWRCTQMEIM-INIZCTEOSA-N
XLogP3.41
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-butyl-5-chloro-3-methylimidazole-4-carbonyl)amino]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of methyl (2S)-2-[(2-butyl-5-chloro-3-methylimidazole-4-carbonyl)amino]-3-(1H-indol-3-yl)propanoate (CID 122179872) is methyl (2S)-2-[(2-butyl-5-chloro-3-methylimidazole-4-carbonyl)amino]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-[(2-butyl-5-chloro-3-methylimidazole-4-carbonyl)amino]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for methyl (2S)-2-[(2-butyl-5-chloro-3-methylimidazole-4-carbonyl)amino]-3-(1H-indol-3-yl)propanoate is CCCCc1nc(Cl)c(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OC)n1C.
What is the InChIKey of methyl (2S)-2-[(2-butyl-5-chloro-3-methylimidazole-4-carbonyl)amino]-3-(1H-indol-3-yl)propanoate?
The InChIKey is CJUAPWRCTQMEIM-INIZCTEOSA-N. The full InChI is InChI=1S/C21H25ClN4O3/c1-4-5-10-17-25-19(22)18(26(17)2)20(27)24-16(21(28)29-3)11-13-12-23-15-9-7-6-8-14(13)15/h6-9,12,16,23H,4-5,10-11H2,1-3H3,(H,24,27)/t16-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-butyl-5-chloro-3-methylimidazole-4-carbonyl)amino]-3-(1H-indol-3-yl)propanoate?
methyl (2S)-2-[(2-butyl-5-chloro-3-methylimidazole-4-carbonyl)amino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 416.91 g/mol, XLogP of 3.41, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-butyl-5-chloro-3-methylimidazole-4-carbonyl)amino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 122179872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).