2-methylpropyl N-(7,7-dimethyl-6-oxo-5-pentyl-1H-pyrrolo[2,3-f]benzimidazol-2-yl)carbamate

C21H30N4O3 — CID 59300740

IUPAC2-methylpropyl N-(7,7-dimethyl-6-oxo-5-pentyl-1H-pyrrolo[2,3-f]benzimidazol-2-yl)carbamate
SMILESCCCCCN1C(=O)C(C)(C)c2cc3[nH]c(NC(=O)OCC(C)C)nc3cc21
InChIInChI=1S/C21H30N4O3/c1-6-7-8-9-25-17-11-16-15(10-14(17)21(4,5)18(25)26)22-19(23-16)24-20(27)28-12-13(2)3/h10-11,13H,6-9,12H2,1-5H3,(H2,22,23,24,27)
InChIKeyQWMVXSIACBZTED-UHFFFAOYSA-N
MW386.50 g/mol
LogP4.58
Rot. Bonds7

About 2-methylpropyl N-(7,7-dimethyl-6-oxo-5-pentyl-1H-pyrrolo[2,3-f]benzimidazol-2-yl)carbamate

2-methylpropyl N-(7,7-dimethyl-6-oxo-5-pentyl-1H-pyrrolo[2,3-f]benzimidazol-2-yl)carbamate (PubChem CID 59300740) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is 2-methylpropyl N-(7,7-dimethyl-6-oxo-5-pentyl-1H-pyrrolo[2,3-f]benzimidazol-2-yl)carbamate.

Molecular Properties

Compound Name2-methylpropyl N-(7,7-dimethyl-6-oxo-5-pentyl-1H-pyrrolo[2,3-f]benzimidazol-2-yl)carbamate
PubChem CID59300740
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC Name2-methylpropyl N-(7,7-dimethyl-6-oxo-5-pentyl-1H-pyrrolo[2,3-f]benzimidazol-2-yl)carbamate
SMILESCCCCCN1C(=O)C(C)(C)c2cc3[nH]c(NC(=O)OCC(C)C)nc3cc21
InChIInChI=1S/C21H30N4O3/c1-6-7-8-9-25-17-11-16-15(10-14(17)21(4,5)18(25)26)22-19(23-16)24-20(27)28-12-13(2)3/h10-11,13H,6-9,12H2,1-5H3,(H2,22,23,24,27)
InChIKeyQWMVXSIACBZTED-UHFFFAOYSA-N
XLogP4.58
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-(7,7-dimethyl-6-oxo-5-pentyl-1H-pyrrolo[2,3-f]benzimidazol-2-yl)carbamate?
The IUPAC name of 2-methylpropyl N-(7,7-dimethyl-6-oxo-5-pentyl-1H-pyrrolo[2,3-f]benzimidazol-2-yl)carbamate (CID 59300740) is 2-methylpropyl N-(7,7-dimethyl-6-oxo-5-pentyl-1H-pyrrolo[2,3-f]benzimidazol-2-yl)carbamate.
What is the SMILES notation for 2-methylpropyl N-(7,7-dimethyl-6-oxo-5-pentyl-1H-pyrrolo[2,3-f]benzimidazol-2-yl)carbamate?
The canonical SMILES for 2-methylpropyl N-(7,7-dimethyl-6-oxo-5-pentyl-1H-pyrrolo[2,3-f]benzimidazol-2-yl)carbamate is CCCCCN1C(=O)C(C)(C)c2cc3[nH]c(NC(=O)OCC(C)C)nc3cc21.
What is the InChIKey of 2-methylpropyl N-(7,7-dimethyl-6-oxo-5-pentyl-1H-pyrrolo[2,3-f]benzimidazol-2-yl)carbamate?
The InChIKey is QWMVXSIACBZTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3/c1-6-7-8-9-25-17-11-16-15(10-14(17)21(4,5)18(25)26)22-19(23-16)24-20(27)28-12-13(2)3/h10-11,13H,6-9,12H2,1-5H3,(H2,22,23,24,27).
What are the key properties of 2-methylpropyl N-(7,7-dimethyl-6-oxo-5-pentyl-1H-pyrrolo[2,3-f]benzimidazol-2-yl)carbamate?
2-methylpropyl N-(7,7-dimethyl-6-oxo-5-pentyl-1H-pyrrolo[2,3-f]benzimidazol-2-yl)carbamate has a molecular weight of 386.50 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-(7,7-dimethyl-6-oxo-5-pentyl-1H-pyrrolo[2,3-f]benzimidazol-2-yl)carbamate is sourced from PubChem (CID 59300740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).