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

C28H23ClFN5O4 — CID 58371586

IUPAC2-(dimethylamino)ethyl 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)CCOC(=O)c1c(-c2ccc[nH]c2=O)c2c3occc3c(F)cc2n1Cc1cc2[nH]cnc2cc1Cl
InChIInChI=1S/C28H23ClFN5O4/c1-34(2)7-9-39-28(37)25-23(17-4-3-6-31-27(17)36)24-22(12-19(30)16-5-8-38-26(16)24)35(25)13-15-10-20-21(11-18(15)29)33-14-32-20/h3-6,8,10-12,14H,7,9,13H2,1-2H3,(H,31,36)(H,32,33)
InChIKeyIERPSACAQPXIGP-UHFFFAOYSA-N
MW547.97 g/mol
LogP5.18
Rot. Bonds7

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

2-(dimethylamino)ethyl 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 58371586) has the molecular formula C28H23ClFN5O4 and a molecular weight of 547.97 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 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 Name2-(dimethylamino)ethyl 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 CID58371586
Molecular FormulaC28H23ClFN5O4
Molecular Weight547.97 g/mol
Exact Mass547.14
IUPAC Name2-(dimethylamino)ethyl 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)CCOC(=O)c1c(-c2ccc[nH]c2=O)c2c3occc3c(F)cc2n1Cc1cc2[nH]cnc2cc1Cl
InChIInChI=1S/C28H23ClFN5O4/c1-34(2)7-9-39-28(37)25-23(17-4-3-6-31-27(17)36)24-22(12-19(30)16-5-8-38-26(16)24)35(25)13-15-10-20-21(11-18(15)29)33-14-32-20/h3-6,8,10-12,14H,7,9,13H2,1-2H3,(H,31,36)(H,32,33)
InChIKeyIERPSACAQPXIGP-UHFFFAOYSA-N
XLogP5.18
TPSA109.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.97
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-(dimethylamino)ethyl 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 2-(dimethylamino)ethyl 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 2-(dimethylamino)ethyl 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 58371586) is 2-(dimethylamino)ethyl 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 2-(dimethylamino)ethyl 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 2-(dimethylamino)ethyl 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)CCOC(=O)c1c(-c2ccc[nH]c2=O)c2c3occc3c(F)cc2n1Cc1cc2[nH]cnc2cc1Cl.
What is the InChIKey of 2-(dimethylamino)ethyl 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 IERPSACAQPXIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClFN5O4/c1-34(2)7-9-39-28(37)25-23(17-4-3-6-31-27(17)36)24-22(12-19(30)16-5-8-38-26(16)24)35(25)13-15-10-20-21(11-18(15)29)33-14-32-20/h3-6,8,10-12,14H,7,9,13H2,1-2H3,(H,31,36)(H,32,33).
What are the key properties of 2-(dimethylamino)ethyl 6-[(6-chloro-3H-benzimidazol-5-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylate?
2-(dimethylamino)ethyl 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 547.97 g/mol, XLogP of 5.18, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 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 58371586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).