6-[(5-carbamoyl-2-fluorophenyl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)-N-propan-2-ylsulfanylfuro[2,3-e]indole-7-carboxamide

C27H22F2N4O4S — CID 89080814

IUPAC6-[(5-carbamoyl-2-fluorophenyl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)-N-propan-2-ylsulfanylfuro[2,3-e]indole-7-carboxamide
SMILESCC(C)SNC(=O)c1c(-c2ccc[nH]c2=O)c2c3occc3c(F)cc2n1Cc1cc(C(N)=O)ccc1F
InChIInChI=1S/C27H22F2N4O4S/c1-13(2)38-32-27(36)23-21(17-4-3-8-31-26(17)35)22-20(11-19(29)16-7-9-37-24(16)22)33(23)12-15-10-14(25(30)34)5-6-18(15)28/h3-11,13H,12H2,1-2H3,(H2,30,34)(H,31,35)(H,32,36)
InChIKeyDNKRQDQWYPOEPV-UHFFFAOYSA-N
MW536.56 g/mol
LogP4.95
Rot. Bonds7

About 6-[(5-carbamoyl-2-fluorophenyl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)-N-propan-2-ylsulfanylfuro[2,3-e]indole-7-carboxamide

6-[(5-carbamoyl-2-fluorophenyl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)-N-propan-2-ylsulfanylfuro[2,3-e]indole-7-carboxamide (PubChem CID 89080814) has the molecular formula C27H22F2N4O4S and a molecular weight of 536.56 g/mol. Its IUPAC name is 6-[(5-carbamoyl-2-fluorophenyl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)-N-propan-2-ylsulfanylfuro[2,3-e]indole-7-carboxamide.

Molecular Properties

Compound Name6-[(5-carbamoyl-2-fluorophenyl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)-N-propan-2-ylsulfanylfuro[2,3-e]indole-7-carboxamide
PubChem CID89080814
Molecular FormulaC27H22F2N4O4S
Molecular Weight536.56 g/mol
Exact Mass536.13
IUPAC Name6-[(5-carbamoyl-2-fluorophenyl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)-N-propan-2-ylsulfanylfuro[2,3-e]indole-7-carboxamide
SMILESCC(C)SNC(=O)c1c(-c2ccc[nH]c2=O)c2c3occc3c(F)cc2n1Cc1cc(C(N)=O)ccc1F
InChIInChI=1S/C27H22F2N4O4S/c1-13(2)38-32-27(36)23-21(17-4-3-8-31-26(17)35)22-20(11-19(29)16-7-9-37-24(16)22)33(23)12-15-10-14(25(30)34)5-6-18(15)28/h3-11,13H,12H2,1-2H3,(H2,30,34)(H,31,35)(H,32,36)
InChIKeyDNKRQDQWYPOEPV-UHFFFAOYSA-N
XLogP4.95
TPSA123.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.56
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(5-carbamoyl-2-fluorophenyl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)-N-propan-2-ylsulfanylfuro[2,3-e]indole-7-carboxamide?
The IUPAC name of 6-[(5-carbamoyl-2-fluorophenyl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)-N-propan-2-ylsulfanylfuro[2,3-e]indole-7-carboxamide (CID 89080814) is 6-[(5-carbamoyl-2-fluorophenyl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)-N-propan-2-ylsulfanylfuro[2,3-e]indole-7-carboxamide.
What is the SMILES notation for 6-[(5-carbamoyl-2-fluorophenyl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)-N-propan-2-ylsulfanylfuro[2,3-e]indole-7-carboxamide?
The canonical SMILES for 6-[(5-carbamoyl-2-fluorophenyl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)-N-propan-2-ylsulfanylfuro[2,3-e]indole-7-carboxamide is CC(C)SNC(=O)c1c(-c2ccc[nH]c2=O)c2c3occc3c(F)cc2n1Cc1cc(C(N)=O)ccc1F.
What is the InChIKey of 6-[(5-carbamoyl-2-fluorophenyl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)-N-propan-2-ylsulfanylfuro[2,3-e]indole-7-carboxamide?
The InChIKey is DNKRQDQWYPOEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N4O4S/c1-13(2)38-32-27(36)23-21(17-4-3-8-31-26(17)35)22-20(11-19(29)16-7-9-37-24(16)22)33(23)12-15-10-14(25(30)34)5-6-18(15)28/h3-11,13H,12H2,1-2H3,(H2,30,34)(H,31,35)(H,32,36).
What are the key properties of 6-[(5-carbamoyl-2-fluorophenyl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)-N-propan-2-ylsulfanylfuro[2,3-e]indole-7-carboxamide?
6-[(5-carbamoyl-2-fluorophenyl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)-N-propan-2-ylsulfanylfuro[2,3-e]indole-7-carboxamide has a molecular weight of 536.56 g/mol, XLogP of 4.95, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-carbamoyl-2-fluorophenyl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)-N-propan-2-ylsulfanylfuro[2,3-e]indole-7-carboxamide is sourced from PubChem (CID 89080814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).