[2,4-bis(benzylsulfonyl)-6-fluoro-9H-pyrimido[4,5-b]indol-8-yl]-methylcarbamic acid

C26H21FN4O6S2 — CID 118340262

IUPAC[2,4-bis(benzylsulfonyl)-6-fluoro-9H-pyrimido[4,5-b]indol-8-yl]-methylcarbamic acid
SMILESCN(C(=O)O)c1cc(F)cc2c1[nH]c1nc(S(=O)(=O)Cc3ccccc3)nc(S(=O)(=O)Cc3ccccc3)c12
InChIInChI=1S/C26H21FN4O6S2/c1-31(26(32)33)20-13-18(27)12-19-21-23(28-22(19)20)29-25(39(36,37)15-17-10-6-3-7-11-17)30-24(21)38(34,35)14-16-8-4-2-5-9-16/h2-13H,14-15H2,1H3,(H,32,33)(H,28,29,30)
InChIKeyUEYNOSWVMAMBDP-UHFFFAOYSA-N
MW568.61 g/mol
LogP4.31
Rot. Bonds7

About [2,4-bis(benzylsulfonyl)-6-fluoro-9H-pyrimido[4,5-b]indol-8-yl]-methylcarbamic acid

[2,4-bis(benzylsulfonyl)-6-fluoro-9H-pyrimido[4,5-b]indol-8-yl]-methylcarbamic acid (PubChem CID 118340262) has the molecular formula C26H21FN4O6S2 and a molecular weight of 568.61 g/mol. Its IUPAC name is [2,4-bis(benzylsulfonyl)-6-fluoro-9H-pyrimido[4,5-b]indol-8-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[2,4-bis(benzylsulfonyl)-6-fluoro-9H-pyrimido[4,5-b]indol-8-yl]-methylcarbamic acid
PubChem CID118340262
Molecular FormulaC26H21FN4O6S2
Molecular Weight568.61 g/mol
Exact Mass568.09
IUPAC Name[2,4-bis(benzylsulfonyl)-6-fluoro-9H-pyrimido[4,5-b]indol-8-yl]-methylcarbamic acid
SMILESCN(C(=O)O)c1cc(F)cc2c1[nH]c1nc(S(=O)(=O)Cc3ccccc3)nc(S(=O)(=O)Cc3ccccc3)c12
InChIInChI=1S/C26H21FN4O6S2/c1-31(26(32)33)20-13-18(27)12-19-21-23(28-22(19)20)29-25(39(36,37)15-17-10-6-3-7-11-17)30-24(21)38(34,35)14-16-8-4-2-5-9-16/h2-13H,14-15H2,1H3,(H,32,33)(H,28,29,30)
InChIKeyUEYNOSWVMAMBDP-UHFFFAOYSA-N
XLogP4.31
TPSA150.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.61
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2,4-bis(benzylsulfonyl)-6-fluoro-9H-pyrimido[4,5-b]indol-8-yl]-methylcarbamic acid?
The IUPAC name of [2,4-bis(benzylsulfonyl)-6-fluoro-9H-pyrimido[4,5-b]indol-8-yl]-methylcarbamic acid (CID 118340262) is [2,4-bis(benzylsulfonyl)-6-fluoro-9H-pyrimido[4,5-b]indol-8-yl]-methylcarbamic acid.
What is the SMILES notation for [2,4-bis(benzylsulfonyl)-6-fluoro-9H-pyrimido[4,5-b]indol-8-yl]-methylcarbamic acid?
The canonical SMILES for [2,4-bis(benzylsulfonyl)-6-fluoro-9H-pyrimido[4,5-b]indol-8-yl]-methylcarbamic acid is CN(C(=O)O)c1cc(F)cc2c1[nH]c1nc(S(=O)(=O)Cc3ccccc3)nc(S(=O)(=O)Cc3ccccc3)c12.
What is the InChIKey of [2,4-bis(benzylsulfonyl)-6-fluoro-9H-pyrimido[4,5-b]indol-8-yl]-methylcarbamic acid?
The InChIKey is UEYNOSWVMAMBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN4O6S2/c1-31(26(32)33)20-13-18(27)12-19-21-23(28-22(19)20)29-25(39(36,37)15-17-10-6-3-7-11-17)30-24(21)38(34,35)14-16-8-4-2-5-9-16/h2-13H,14-15H2,1H3,(H,32,33)(H,28,29,30).
What are the key properties of [2,4-bis(benzylsulfonyl)-6-fluoro-9H-pyrimido[4,5-b]indol-8-yl]-methylcarbamic acid?
[2,4-bis(benzylsulfonyl)-6-fluoro-9H-pyrimido[4,5-b]indol-8-yl]-methylcarbamic acid has a molecular weight of 568.61 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-bis(benzylsulfonyl)-6-fluoro-9H-pyrimido[4,5-b]indol-8-yl]-methylcarbamic acid is sourced from PubChem (CID 118340262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).