6-[(6-chloro-3H-benzimidazol-5-yl)methyl]-4-fluoro-8-[3-oxo-3-[[(Z)-prop-1-enyl]amino]prop-1-en-2-yl]furo[2,3-e]indole-7-carboxylic acid

C25H18ClFN4O4 — CID 121477703

IUPAC6-[(6-chloro-3H-benzimidazol-5-yl)methyl]-4-fluoro-8-[3-oxo-3-[[(Z)-prop-1-enyl]amino]prop-1-en-2-yl]furo[2,3-e]indole-7-carboxylic acid
SMILESC=C(C(=O)N/C=C\C)c1c(C(=O)O)n(Cc2cc3[nH]cnc3cc2Cl)c2cc(F)c3ccoc3c12
InChIInChI=1S/C25H18ClFN4O4/c1-3-5-28-24(32)12(2)20-21-19(9-16(27)14-4-6-35-23(14)21)31(22(20)25(33)34)10-13-7-17-18(8-15(13)26)30-11-29-17/h3-9,11H,2,10H2,1H3,(H,28,32)(H,29,30)(H,33,34)/b5-3-
InChIKeyGXSHXAZMIDWXSO-HYXAFXHYSA-N
MW492.89 g/mol
LogP5.47
Rot. Bonds6

About 6-[(6-chloro-3H-benzimidazol-5-yl)methyl]-4-fluoro-8-[3-oxo-3-[[(Z)-prop-1-enyl]amino]prop-1-en-2-yl]furo[2,3-e]indole-7-carboxylic acid

6-[(6-chloro-3H-benzimidazol-5-yl)methyl]-4-fluoro-8-[3-oxo-3-[[(Z)-prop-1-enyl]amino]prop-1-en-2-yl]furo[2,3-e]indole-7-carboxylic acid (PubChem CID 121477703) has the molecular formula C25H18ClFN4O4 and a molecular weight of 492.89 g/mol. Its IUPAC name is 6-[(6-chloro-3H-benzimidazol-5-yl)methyl]-4-fluoro-8-[3-oxo-3-[[(Z)-prop-1-enyl]amino]prop-1-en-2-yl]furo[2,3-e]indole-7-carboxylic acid.

Molecular Properties

Compound Name6-[(6-chloro-3H-benzimidazol-5-yl)methyl]-4-fluoro-8-[3-oxo-3-[[(Z)-prop-1-enyl]amino]prop-1-en-2-yl]furo[2,3-e]indole-7-carboxylic acid
PubChem CID121477703
Molecular FormulaC25H18ClFN4O4
Molecular Weight492.89 g/mol
Exact Mass492.10
IUPAC Name6-[(6-chloro-3H-benzimidazol-5-yl)methyl]-4-fluoro-8-[3-oxo-3-[[(Z)-prop-1-enyl]amino]prop-1-en-2-yl]furo[2,3-e]indole-7-carboxylic acid
SMILESC=C(C(=O)N/C=C\C)c1c(C(=O)O)n(Cc2cc3[nH]cnc3cc2Cl)c2cc(F)c3ccoc3c12
InChIInChI=1S/C25H18ClFN4O4/c1-3-5-28-24(32)12(2)20-21-19(9-16(27)14-4-6-35-23(14)21)31(22(20)25(33)34)10-13-7-17-18(8-15(13)26)30-11-29-17/h3-9,11H,2,10H2,1H3,(H,28,32)(H,29,30)(H,33,34)/b5-3-
InChIKeyGXSHXAZMIDWXSO-HYXAFXHYSA-N
XLogP5.47
TPSA113.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.89
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(6-chloro-3H-benzimidazol-5-yl)methyl]-4-fluoro-8-[3-oxo-3-[[(Z)-prop-1-enyl]amino]prop-1-en-2-yl]furo[2,3-e]indole-7-carboxylic acid?
The IUPAC name of 6-[(6-chloro-3H-benzimidazol-5-yl)methyl]-4-fluoro-8-[3-oxo-3-[[(Z)-prop-1-enyl]amino]prop-1-en-2-yl]furo[2,3-e]indole-7-carboxylic acid (CID 121477703) is 6-[(6-chloro-3H-benzimidazol-5-yl)methyl]-4-fluoro-8-[3-oxo-3-[[(Z)-prop-1-enyl]amino]prop-1-en-2-yl]furo[2,3-e]indole-7-carboxylic acid.
What is the SMILES notation for 6-[(6-chloro-3H-benzimidazol-5-yl)methyl]-4-fluoro-8-[3-oxo-3-[[(Z)-prop-1-enyl]amino]prop-1-en-2-yl]furo[2,3-e]indole-7-carboxylic acid?
The canonical SMILES for 6-[(6-chloro-3H-benzimidazol-5-yl)methyl]-4-fluoro-8-[3-oxo-3-[[(Z)-prop-1-enyl]amino]prop-1-en-2-yl]furo[2,3-e]indole-7-carboxylic acid is C=C(C(=O)N/C=C\C)c1c(C(=O)O)n(Cc2cc3[nH]cnc3cc2Cl)c2cc(F)c3ccoc3c12.
What is the InChIKey of 6-[(6-chloro-3H-benzimidazol-5-yl)methyl]-4-fluoro-8-[3-oxo-3-[[(Z)-prop-1-enyl]amino]prop-1-en-2-yl]furo[2,3-e]indole-7-carboxylic acid?
The InChIKey is GXSHXAZMIDWXSO-HYXAFXHYSA-N. The full InChI is InChI=1S/C25H18ClFN4O4/c1-3-5-28-24(32)12(2)20-21-19(9-16(27)14-4-6-35-23(14)21)31(22(20)25(33)34)10-13-7-17-18(8-15(13)26)30-11-29-17/h3-9,11H,2,10H2,1H3,(H,28,32)(H,29,30)(H,33,34)/b5-3-.
What are the key properties of 6-[(6-chloro-3H-benzimidazol-5-yl)methyl]-4-fluoro-8-[3-oxo-3-[[(Z)-prop-1-enyl]amino]prop-1-en-2-yl]furo[2,3-e]indole-7-carboxylic acid?
6-[(6-chloro-3H-benzimidazol-5-yl)methyl]-4-fluoro-8-[3-oxo-3-[[(Z)-prop-1-enyl]amino]prop-1-en-2-yl]furo[2,3-e]indole-7-carboxylic acid has a molecular weight of 492.89 g/mol, XLogP of 5.47, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6-chloro-3H-benzimidazol-5-yl)methyl]-4-fluoro-8-[3-oxo-3-[[(Z)-prop-1-enyl]amino]prop-1-en-2-yl]furo[2,3-e]indole-7-carboxylic acid is sourced from PubChem (CID 121477703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).