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

C23H27N5O3 — CID 59300737

IUPACpyridin-2-ylmethyl 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)OCc4ccccn4)nc3cc21
InChIInChI=1S/C23H27N5O3/c1-4-5-8-11-28-19-13-18-17(12-16(19)23(2,3)20(28)29)25-21(26-18)27-22(30)31-14-15-9-6-7-10-24-15/h6-7,9-10,12-13H,4-5,8,11,14H2,1-3H3,(H2,25,26,27,30)
InChIKeyVJHXSJWIWYFZFN-UHFFFAOYSA-N
MW421.50 g/mol
LogP4.52
Rot. Bonds7

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

pyridin-2-ylmethyl N-(7,7-dimethyl-6-oxo-5-pentyl-1H-pyrrolo[2,3-f]benzimidazol-2-yl)carbamate (PubChem CID 59300737) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is pyridin-2-ylmethyl N-(7,7-dimethyl-6-oxo-5-pentyl-1H-pyrrolo[2,3-f]benzimidazol-2-yl)carbamate.

Molecular Properties

Compound Namepyridin-2-ylmethyl N-(7,7-dimethyl-6-oxo-5-pentyl-1H-pyrrolo[2,3-f]benzimidazol-2-yl)carbamate
PubChem CID59300737
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC Namepyridin-2-ylmethyl 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)OCc4ccccn4)nc3cc21
InChIInChI=1S/C23H27N5O3/c1-4-5-8-11-28-19-13-18-17(12-16(19)23(2,3)20(28)29)25-21(26-18)27-22(30)31-14-15-9-6-7-10-24-15/h6-7,9-10,12-13H,4-5,8,11,14H2,1-3H3,(H2,25,26,27,30)
InChIKeyVJHXSJWIWYFZFN-UHFFFAOYSA-N
XLogP4.52
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 pyridin-2-ylmethyl N-(7,7-dimethyl-6-oxo-5-pentyl-1H-pyrrolo[2,3-f]benzimidazol-2-yl)carbamate?
The IUPAC name of pyridin-2-ylmethyl N-(7,7-dimethyl-6-oxo-5-pentyl-1H-pyrrolo[2,3-f]benzimidazol-2-yl)carbamate (CID 59300737) is pyridin-2-ylmethyl N-(7,7-dimethyl-6-oxo-5-pentyl-1H-pyrrolo[2,3-f]benzimidazol-2-yl)carbamate.
What is the SMILES notation for pyridin-2-ylmethyl N-(7,7-dimethyl-6-oxo-5-pentyl-1H-pyrrolo[2,3-f]benzimidazol-2-yl)carbamate?
The canonical SMILES for pyridin-2-ylmethyl 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)OCc4ccccn4)nc3cc21.
What is the InChIKey of pyridin-2-ylmethyl N-(7,7-dimethyl-6-oxo-5-pentyl-1H-pyrrolo[2,3-f]benzimidazol-2-yl)carbamate?
The InChIKey is VJHXSJWIWYFZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3/c1-4-5-8-11-28-19-13-18-17(12-16(19)23(2,3)20(28)29)25-21(26-18)27-22(30)31-14-15-9-6-7-10-24-15/h6-7,9-10,12-13H,4-5,8,11,14H2,1-3H3,(H2,25,26,27,30).
What are the key properties of pyridin-2-ylmethyl N-(7,7-dimethyl-6-oxo-5-pentyl-1H-pyrrolo[2,3-f]benzimidazol-2-yl)carbamate?
pyridin-2-ylmethyl N-(7,7-dimethyl-6-oxo-5-pentyl-1H-pyrrolo[2,3-f]benzimidazol-2-yl)carbamate has a molecular weight of 421.50 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-ylmethyl N-(7,7-dimethyl-6-oxo-5-pentyl-1H-pyrrolo[2,3-f]benzimidazol-2-yl)carbamate is sourced from PubChem (CID 59300737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).