1-(dimethylamino)propan-2-yl 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 44547340

IUPAC1-(dimethylamino)propan-2-yl 6-[(6-chloro-3H-benzimidazol-5-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylate
SMILESCC(CN(C)C)OC(=O)c1c(-c2ccc[nH]c2=O)c2c3occc3c(F)cc2n1Cc1cc2[nH]cnc2cc1Cl
InChIInChI=1S/C29H25ClFN5O4/c1-15(12-35(2)3)40-29(38)26-24(18-5-4-7-32-28(18)37)25-23(11-20(31)17-6-8-39-27(17)25)36(26)13-16-9-21-22(10-19(16)30)34-14-33-21/h4-11,14-15H,12-13H2,1-3H3,(H,32,37)(H,33,34)
InChIKeyVWZHXQMQXIFFGW-UHFFFAOYSA-N
MW562.00 g/mol
LogP5.57
Rot. Bonds7

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

1-(dimethylamino)propan-2-yl 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 44547340) has the molecular formula C29H25ClFN5O4 and a molecular weight of 562.00 g/mol. Its IUPAC name is 1-(dimethylamino)propan-2-yl 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 Name1-(dimethylamino)propan-2-yl 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 CID44547340
Molecular FormulaC29H25ClFN5O4
Molecular Weight562.00 g/mol
Exact Mass561.16
IUPAC Name1-(dimethylamino)propan-2-yl 6-[(6-chloro-3H-benzimidazol-5-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylate
SMILESCC(CN(C)C)OC(=O)c1c(-c2ccc[nH]c2=O)c2c3occc3c(F)cc2n1Cc1cc2[nH]cnc2cc1Cl
InChIInChI=1S/C29H25ClFN5O4/c1-15(12-35(2)3)40-29(38)26-24(18-5-4-7-32-28(18)37)25-23(11-20(31)17-6-8-39-27(17)25)36(26)13-16-9-21-22(10-19(16)30)34-14-33-21/h4-11,14-15H,12-13H2,1-3H3,(H,32,37)(H,33,34)
InChIKeyVWZHXQMQXIFFGW-UHFFFAOYSA-N
XLogP5.57
TPSA109.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

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

Analyze 1-(dimethylamino)propan-2-yl 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 1-(dimethylamino)propan-2-yl 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 1-(dimethylamino)propan-2-yl 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 44547340) is 1-(dimethylamino)propan-2-yl 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 1-(dimethylamino)propan-2-yl 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 1-(dimethylamino)propan-2-yl 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 CC(CN(C)C)OC(=O)c1c(-c2ccc[nH]c2=O)c2c3occc3c(F)cc2n1Cc1cc2[nH]cnc2cc1Cl.
What is the InChIKey of 1-(dimethylamino)propan-2-yl 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 VWZHXQMQXIFFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClFN5O4/c1-15(12-35(2)3)40-29(38)26-24(18-5-4-7-32-28(18)37)25-23(11-20(31)17-6-8-39-27(17)25)36(26)13-16-9-21-22(10-19(16)30)34-14-33-21/h4-11,14-15H,12-13H2,1-3H3,(H,32,37)(H,33,34).
What are the key properties of 1-(dimethylamino)propan-2-yl 6-[(6-chloro-3H-benzimidazol-5-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylate?
1-(dimethylamino)propan-2-yl 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, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)propan-2-yl 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 44547340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).