5-[(5-amino-2,3-dihydroindol-1-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one

C16H22N4O — CID 169489713

IUPAC5-[(5-amino-2,3-dihydroindol-1-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one
SMILESNc1ccc2c(c1)CCN2CC1CCC2NC(=O)NC2C1
InChIInChI=1S/C16H22N4O/c17-12-2-4-15-11(8-12)5-6-20(15)9-10-1-3-13-14(7-10)19-16(21)18-13/h2,4,8,10,13-14H,1,3,5-7,9,17H2,(H2,18,19,21)
InChIKeyXGZPOJKZTGDDPF-UHFFFAOYSA-N
MW286.38 g/mol
LogP1.48
Rot. Bonds2

About 5-[(5-amino-2,3-dihydroindol-1-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one

5-[(5-amino-2,3-dihydroindol-1-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one (PubChem CID 169489713) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is 5-[(5-amino-2,3-dihydroindol-1-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[(5-amino-2,3-dihydroindol-1-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one
PubChem CID169489713
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name5-[(5-amino-2,3-dihydroindol-1-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one
SMILESNc1ccc2c(c1)CCN2CC1CCC2NC(=O)NC2C1
InChIInChI=1S/C16H22N4O/c17-12-2-4-15-11(8-12)5-6-20(15)9-10-1-3-13-14(7-10)19-16(21)18-13/h2,4,8,10,13-14H,1,3,5-7,9,17H2,(H2,18,19,21)
InChIKeyXGZPOJKZTGDDPF-UHFFFAOYSA-N
XLogP1.48
TPSA70.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-amino-2,3-dihydroindol-1-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one?
The IUPAC name of 5-[(5-amino-2,3-dihydroindol-1-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one (CID 169489713) is 5-[(5-amino-2,3-dihydroindol-1-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one.
What is the SMILES notation for 5-[(5-amino-2,3-dihydroindol-1-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one?
The canonical SMILES for 5-[(5-amino-2,3-dihydroindol-1-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one is Nc1ccc2c(c1)CCN2CC1CCC2NC(=O)NC2C1.
What is the InChIKey of 5-[(5-amino-2,3-dihydroindol-1-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one?
The InChIKey is XGZPOJKZTGDDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O/c17-12-2-4-15-11(8-12)5-6-20(15)9-10-1-3-13-14(7-10)19-16(21)18-13/h2,4,8,10,13-14H,1,3,5-7,9,17H2,(H2,18,19,21).
What are the key properties of 5-[(5-amino-2,3-dihydroindol-1-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one?
5-[(5-amino-2,3-dihydroindol-1-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one has a molecular weight of 286.38 g/mol, XLogP of 1.48, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-amino-2,3-dihydroindol-1-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one is sourced from PubChem (CID 169489713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).