3-(dimethylamino)propyl 6-[(6-chloro-3H-benzimidazol-5-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylate

C29H25ClFN5O4 — CID 44549049

IUPAC3-(dimethylamino)propyl 6-[(6-chloro-3H-benzimidazol-5-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylate
SMILESCN(C)CCCOC(=O)c1c(-c2ccc[nH]c2=O)c2c3occc3c(F)cc2n1Cc1cc2[nH]cnc2cc1Cl
InChIInChI=1S/C29H25ClFN5O4/c1-35(2)8-4-9-40-29(38)26-24(18-5-3-7-32-28(18)37)25-23(13-20(31)17-6-10-39-27(17)25)36(26)14-16-11-21-22(12-19(16)30)34-15-33-21/h3,5-7,10-13,15H,4,8-9,14H2,1-2H3,(H,32,37)(H,33,34)
InChIKeyMXYVLFFOOLDPNY-UHFFFAOYSA-N
MW562.00 g/mol
LogP5.57
Rot. Bonds8

About 3-(dimethylamino)propyl 6-[(6-chloro-3H-benzimidazol-5-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylate

3-(dimethylamino)propyl 6-[(6-chloro-3H-benzimidazol-5-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylate (PubChem CID 44549049) has the molecular formula C29H25ClFN5O4 and a molecular weight of 562.00 g/mol. Its IUPAC name is 3-(dimethylamino)propyl 6-[(6-chloro-3H-benzimidazol-5-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylate.

Molecular Properties

Compound Name3-(dimethylamino)propyl 6-[(6-chloro-3H-benzimidazol-5-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylate
PubChem CID44549049
Molecular FormulaC29H25ClFN5O4
Molecular Weight562.00 g/mol
Exact Mass561.16
IUPAC Name3-(dimethylamino)propyl 6-[(6-chloro-3H-benzimidazol-5-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylate
SMILESCN(C)CCCOC(=O)c1c(-c2ccc[nH]c2=O)c2c3occc3c(F)cc2n1Cc1cc2[nH]cnc2cc1Cl
InChIInChI=1S/C29H25ClFN5O4/c1-35(2)8-4-9-40-29(38)26-24(18-5-3-7-32-28(18)37)25-23(13-20(31)17-6-10-39-27(17)25)36(26)14-16-11-21-22(12-19(16)30)34-15-33-21/h3,5-7,10-13,15H,4,8-9,14H2,1-2H3,(H,32,37)(H,33,34)
InChIKeyMXYVLFFOOLDPNY-UHFFFAOYSA-N
XLogP5.57
TPSA109.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.00
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-(dimethylamino)propyl 6-[(6-chloro-3H-benzimidazol-5-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)propyl 6-[(6-chloro-3H-benzimidazol-5-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylate?
The IUPAC name of 3-(dimethylamino)propyl 6-[(6-chloro-3H-benzimidazol-5-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylate (CID 44549049) is 3-(dimethylamino)propyl 6-[(6-chloro-3H-benzimidazol-5-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylate.
What is the SMILES notation for 3-(dimethylamino)propyl 6-[(6-chloro-3H-benzimidazol-5-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylate?
The canonical SMILES for 3-(dimethylamino)propyl 6-[(6-chloro-3H-benzimidazol-5-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylate is CN(C)CCCOC(=O)c1c(-c2ccc[nH]c2=O)c2c3occc3c(F)cc2n1Cc1cc2[nH]cnc2cc1Cl.
What is the InChIKey of 3-(dimethylamino)propyl 6-[(6-chloro-3H-benzimidazol-5-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylate?
The InChIKey is MXYVLFFOOLDPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClFN5O4/c1-35(2)8-4-9-40-29(38)26-24(18-5-3-7-32-28(18)37)25-23(13-20(31)17-6-10-39-27(17)25)36(26)14-16-11-21-22(12-19(16)30)34-15-33-21/h3,5-7,10-13,15H,4,8-9,14H2,1-2H3,(H,32,37)(H,33,34).
What are the key properties of 3-(dimethylamino)propyl 6-[(6-chloro-3H-benzimidazol-5-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylate?
3-(dimethylamino)propyl 6-[(6-chloro-3H-benzimidazol-5-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylate has a molecular weight of 562.00 g/mol, XLogP of 5.57, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)propyl 6-[(6-chloro-3H-benzimidazol-5-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylate is sourced from PubChem (CID 44549049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).