methyl 3-[[2-(1-amino-2,3-dihydro-1H-inden-5-yl)-1-methylbenzimidazole-5-carbonyl]amino]propanoate

C22H24N4O3 — CID 19921419

IUPACmethyl 3-[[2-(1-amino-2,3-dihydro-1H-inden-5-yl)-1-methylbenzimidazole-5-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1ccc2c(c1)nc(-c1ccc3c(c1)CCC3N)n2C
InChIInChI=1S/C22H24N4O3/c1-26-19-8-5-15(22(28)24-10-9-20(27)29-2)12-18(19)25-21(26)14-3-6-16-13(11-14)4-7-17(16)23/h3,5-6,8,11-12,17H,4,7,9-10,23H2,1-2H3,(H,24,28)
InChIKeyYAFLBQRJQDZBSE-UHFFFAOYSA-N
MW392.46 g/mol
LogP2.48
Rot. Bonds5

About methyl 3-[[2-(1-amino-2,3-dihydro-1H-inden-5-yl)-1-methylbenzimidazole-5-carbonyl]amino]propanoate

methyl 3-[[2-(1-amino-2,3-dihydro-1H-inden-5-yl)-1-methylbenzimidazole-5-carbonyl]amino]propanoate (PubChem CID 19921419) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is methyl 3-[[2-(1-amino-2,3-dihydro-1H-inden-5-yl)-1-methylbenzimidazole-5-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-(1-amino-2,3-dihydro-1H-inden-5-yl)-1-methylbenzimidazole-5-carbonyl]amino]propanoate
PubChem CID19921419
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Namemethyl 3-[[2-(1-amino-2,3-dihydro-1H-inden-5-yl)-1-methylbenzimidazole-5-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1ccc2c(c1)nc(-c1ccc3c(c1)CCC3N)n2C
InChIInChI=1S/C22H24N4O3/c1-26-19-8-5-15(22(28)24-10-9-20(27)29-2)12-18(19)25-21(26)14-3-6-16-13(11-14)4-7-17(16)23/h3,5-6,8,11-12,17H,4,7,9-10,23H2,1-2H3,(H,24,28)
InChIKeyYAFLBQRJQDZBSE-UHFFFAOYSA-N
XLogP2.48
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(1-amino-2,3-dihydro-1H-inden-5-yl)-1-methylbenzimidazole-5-carbonyl]amino]propanoate?
The IUPAC name of methyl 3-[[2-(1-amino-2,3-dihydro-1H-inden-5-yl)-1-methylbenzimidazole-5-carbonyl]amino]propanoate (CID 19921419) is methyl 3-[[2-(1-amino-2,3-dihydro-1H-inden-5-yl)-1-methylbenzimidazole-5-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[2-(1-amino-2,3-dihydro-1H-inden-5-yl)-1-methylbenzimidazole-5-carbonyl]amino]propanoate?
The canonical SMILES for methyl 3-[[2-(1-amino-2,3-dihydro-1H-inden-5-yl)-1-methylbenzimidazole-5-carbonyl]amino]propanoate is COC(=O)CCNC(=O)c1ccc2c(c1)nc(-c1ccc3c(c1)CCC3N)n2C.
What is the InChIKey of methyl 3-[[2-(1-amino-2,3-dihydro-1H-inden-5-yl)-1-methylbenzimidazole-5-carbonyl]amino]propanoate?
The InChIKey is YAFLBQRJQDZBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-26-19-8-5-15(22(28)24-10-9-20(27)29-2)12-18(19)25-21(26)14-3-6-16-13(11-14)4-7-17(16)23/h3,5-6,8,11-12,17H,4,7,9-10,23H2,1-2H3,(H,24,28).
What are the key properties of methyl 3-[[2-(1-amino-2,3-dihydro-1H-inden-5-yl)-1-methylbenzimidazole-5-carbonyl]amino]propanoate?
methyl 3-[[2-(1-amino-2,3-dihydro-1H-inden-5-yl)-1-methylbenzimidazole-5-carbonyl]amino]propanoate has a molecular weight of 392.46 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(1-amino-2,3-dihydro-1H-inden-5-yl)-1-methylbenzimidazole-5-carbonyl]amino]propanoate is sourced from PubChem (CID 19921419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).