[3-[4-[methyl-(2-pyridin-2-ylacetyl)amino]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] furan-2-sulfonate

C35H26N4O5S — CID 58790668

IUPAC[3-[4-[methyl-(2-pyridin-2-ylacetyl)amino]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] furan-2-sulfonate
SMILESCN(C(=O)Cc1ccccn1)c1ccc(-c2cnc3[nH]c4ccc(OS(=O)(=O)c5ccco5)cc4c3c2-c2ccccc2)cc1
InChIInChI=1S/C35H26N4O5S/c1-39(31(40)20-25-10-5-6-18-36-25)26-14-12-23(13-15-26)29-22-37-35-34(33(29)24-8-3-2-4-9-24)28-21-27(16-17-30(28)38-35)44-45(41,42)32-11-7-19-43-32/h2-19,21-22H,20H2,1H3,(H,37,38)
InChIKeyFTDWZCUXSQYXKC-UHFFFAOYSA-N
MW614.68 g/mol
LogP7.01
Rot. Bonds8

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

[3-[4-[methyl-(2-pyridin-2-ylacetyl)amino]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] furan-2-sulfonate (PubChem CID 58790668) has the molecular formula C35H26N4O5S and a molecular weight of 614.68 g/mol. Its IUPAC name is [3-[4-[methyl-(2-pyridin-2-ylacetyl)amino]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] furan-2-sulfonate.

Molecular Properties

Compound Name[3-[4-[methyl-(2-pyridin-2-ylacetyl)amino]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] furan-2-sulfonate
PubChem CID58790668
Molecular FormulaC35H26N4O5S
Molecular Weight614.68 g/mol
Exact Mass614.16
IUPAC Name[3-[4-[methyl-(2-pyridin-2-ylacetyl)amino]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] furan-2-sulfonate
SMILESCN(C(=O)Cc1ccccn1)c1ccc(-c2cnc3[nH]c4ccc(OS(=O)(=O)c5ccco5)cc4c3c2-c2ccccc2)cc1
InChIInChI=1S/C35H26N4O5S/c1-39(31(40)20-25-10-5-6-18-36-25)26-14-12-23(13-15-26)29-22-37-35-34(33(29)24-8-3-2-4-9-24)28-21-27(16-17-30(28)38-35)44-45(41,42)32-11-7-19-43-32/h2-19,21-22H,20H2,1H3,(H,37,38)
InChIKeyFTDWZCUXSQYXKC-UHFFFAOYSA-N
XLogP7.01
TPSA118.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.68
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(furan-3-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]pyrimidin-4-amine
CID 3232600
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CID 3235047
6-(furan-3-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]quinazolin-4-amine
CID 3235472
6-(furan-3-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]pyrimidin-4-amine
CID 3234946
N-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-3-[(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]benzamide
CID 24956309
3-fluoro-5-[3-(2-methoxy-phenyl)-1-(toluene-4-sulfonyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-[(pyridin-4-ylmethyl)-amino]-benzamide
CID 57731580
3-(furan-3-yl)-N-(4-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 11280893
3-(furan-3-yl)-N-[2-(1H-indol-3-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 11372137
(Z)-2-(5-phenylmethoxy-1H-indol-3-yl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
CID 18400667
(4-hydroxypiperidin-1-yl)-[2-(5-methoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methanone
CID 20784464
2-[5-methoxy-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-4-carboxamide
CID 20784507
2-(5-methoxy-1-methylindol-3-yl)-N,N-dimethyl-1H-pyrrolo[2,3-b]pyridine-4-carboxamide
CID 20784517

Frequently Asked Questions

What is the IUPAC name of [3-[4-[methyl-(2-pyridin-2-ylacetyl)amino]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] furan-2-sulfonate?
The IUPAC name of [3-[4-[methyl-(2-pyridin-2-ylacetyl)amino]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] furan-2-sulfonate (CID 58790668) is [3-[4-[methyl-(2-pyridin-2-ylacetyl)amino]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] furan-2-sulfonate.
What is the SMILES notation for [3-[4-[methyl-(2-pyridin-2-ylacetyl)amino]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] furan-2-sulfonate?
The canonical SMILES for [3-[4-[methyl-(2-pyridin-2-ylacetyl)amino]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] furan-2-sulfonate is CN(C(=O)Cc1ccccn1)c1ccc(-c2cnc3[nH]c4ccc(OS(=O)(=O)c5ccco5)cc4c3c2-c2ccccc2)cc1.
What is the InChIKey of [3-[4-[methyl-(2-pyridin-2-ylacetyl)amino]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] furan-2-sulfonate?
The InChIKey is FTDWZCUXSQYXKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26N4O5S/c1-39(31(40)20-25-10-5-6-18-36-25)26-14-12-23(13-15-26)29-22-37-35-34(33(29)24-8-3-2-4-9-24)28-21-27(16-17-30(28)38-35)44-45(41,42)32-11-7-19-43-32/h2-19,21-22H,20H2,1H3,(H,37,38).
What are the key properties of [3-[4-[methyl-(2-pyridin-2-ylacetyl)amino]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] furan-2-sulfonate?
[3-[4-[methyl-(2-pyridin-2-ylacetyl)amino]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] furan-2-sulfonate has a molecular weight of 614.68 g/mol, XLogP of 7.01, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[methyl-(2-pyridin-2-ylacetyl)amino]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] furan-2-sulfonate is sourced from PubChem (CID 58790668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).