[3-[4-(methylamino)phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] furan-2-sulfonate

C28H21N3O4S — CID 58790898

IUPAC[3-[4-(methylamino)phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] furan-2-sulfonate
SMILESCNc1ccc(-c2cnc3[nH]c4ccc(OS(=O)(=O)c5ccco5)cc4c3c2-c2ccccc2)cc1
InChIInChI=1S/C28H21N3O4S/c1-29-20-11-9-18(10-12-20)23-17-30-28-27(26(23)19-6-3-2-4-7-19)22-16-21(13-14-24(22)31-28)35-36(32,33)25-8-5-15-34-25/h2-17,29H,1H3,(H,30,31)
InChIKeyYMAAPBYVVCLEKD-UHFFFAOYSA-N
MW495.56 g/mol
LogP6.45
Rot. Bonds6

About [3-[4-(methylamino)phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] furan-2-sulfonate

[3-[4-(methylamino)phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] furan-2-sulfonate (PubChem CID 58790898) has the molecular formula C28H21N3O4S and a molecular weight of 495.56 g/mol. Its IUPAC name is [3-[4-(methylamino)phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] furan-2-sulfonate.

Molecular Properties

Compound Name[3-[4-(methylamino)phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] furan-2-sulfonate
PubChem CID58790898
Molecular FormulaC28H21N3O4S
Molecular Weight495.56 g/mol
Exact Mass495.13
IUPAC Name[3-[4-(methylamino)phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] furan-2-sulfonate
SMILESCNc1ccc(-c2cnc3[nH]c4ccc(OS(=O)(=O)c5ccco5)cc4c3c2-c2ccccc2)cc1
InChIInChI=1S/C28H21N3O4S/c1-29-20-11-9-18(10-12-20)23-17-30-28-27(26(23)19-6-3-2-4-7-19)22-16-21(13-14-24(22)31-28)35-36(32,33)25-8-5-15-34-25/h2-17,29H,1H3,(H,30,31)
InChIKeyYMAAPBYVVCLEKD-UHFFFAOYSA-N
XLogP6.45
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.56
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[4-(methylamino)phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] furan-2-sulfonate?
The IUPAC name of [3-[4-(methylamino)phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] furan-2-sulfonate (CID 58790898) is [3-[4-(methylamino)phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] furan-2-sulfonate.
What is the SMILES notation for [3-[4-(methylamino)phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] furan-2-sulfonate?
The canonical SMILES for [3-[4-(methylamino)phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] furan-2-sulfonate is CNc1ccc(-c2cnc3[nH]c4ccc(OS(=O)(=O)c5ccco5)cc4c3c2-c2ccccc2)cc1.
What is the InChIKey of [3-[4-(methylamino)phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] furan-2-sulfonate?
The InChIKey is YMAAPBYVVCLEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N3O4S/c1-29-20-11-9-18(10-12-20)23-17-30-28-27(26(23)19-6-3-2-4-7-19)22-16-21(13-14-24(22)31-28)35-36(32,33)25-8-5-15-34-25/h2-17,29H,1H3,(H,30,31).
What are the key properties of [3-[4-(methylamino)phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] furan-2-sulfonate?
[3-[4-(methylamino)phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] furan-2-sulfonate has a molecular weight of 495.56 g/mol, XLogP of 6.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(methylamino)phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] furan-2-sulfonate is sourced from PubChem (CID 58790898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).