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

C34H32N4O4S2 — CID 58790543

IUPAC[3-[4-[4-(dimethylamino)butanoyl-methylamino]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] thiophene-2-sulfonate
SMILESCN(C)CCCC(=O)N(C)c1ccc(-c2cnc3[nH]c4ccc(OS(=O)(=O)c5cccs5)cc4c3c2-c2ccccc2)cc1
InChIInChI=1S/C34H32N4O4S2/c1-37(2)19-7-11-30(39)38(3)25-15-13-23(14-16-25)28-22-35-34-33(32(28)24-9-5-4-6-10-24)27-21-26(17-18-29(27)36-34)42-44(40,41)31-12-8-20-43-31/h4-6,8-10,12-18,20-22H,7,11,19H2,1-3H3,(H,35,36)
InChIKeyBUKJWJLQOMMDTC-UHFFFAOYSA-N
MW624.79 g/mol
LogP7.18
Rot. Bonds10

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

[3-[4-[4-(dimethylamino)butanoyl-methylamino]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] thiophene-2-sulfonate (PubChem CID 58790543) has the molecular formula C34H32N4O4S2 and a molecular weight of 624.79 g/mol. Its IUPAC name is [3-[4-[4-(dimethylamino)butanoyl-methylamino]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] thiophene-2-sulfonate.

Molecular Properties

Compound Name[3-[4-[4-(dimethylamino)butanoyl-methylamino]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] thiophene-2-sulfonate
PubChem CID58790543
Molecular FormulaC34H32N4O4S2
Molecular Weight624.79 g/mol
Exact Mass624.19
IUPAC Name[3-[4-[4-(dimethylamino)butanoyl-methylamino]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] thiophene-2-sulfonate
SMILESCN(C)CCCC(=O)N(C)c1ccc(-c2cnc3[nH]c4ccc(OS(=O)(=O)c5cccs5)cc4c3c2-c2ccccc2)cc1
InChIInChI=1S/C34H32N4O4S2/c1-37(2)19-7-11-30(39)38(3)25-15-13-23(14-16-25)28-22-35-34-33(32(28)24-9-5-4-6-10-24)27-21-26(17-18-29(27)36-34)42-44(40,41)31-12-8-20-43-31/h4-6,8-10,12-18,20-22H,7,11,19H2,1-3H3,(H,35,36)
InChIKeyBUKJWJLQOMMDTC-UHFFFAOYSA-N
XLogP7.18
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.79
LogP ≤ 57.18
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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Frequently Asked Questions

What is the IUPAC name of [3-[4-[4-(dimethylamino)butanoyl-methylamino]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] thiophene-2-sulfonate?
The IUPAC name of [3-[4-[4-(dimethylamino)butanoyl-methylamino]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] thiophene-2-sulfonate (CID 58790543) is [3-[4-[4-(dimethylamino)butanoyl-methylamino]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] thiophene-2-sulfonate.
What is the SMILES notation for [3-[4-[4-(dimethylamino)butanoyl-methylamino]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] thiophene-2-sulfonate?
The canonical SMILES for [3-[4-[4-(dimethylamino)butanoyl-methylamino]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] thiophene-2-sulfonate is CN(C)CCCC(=O)N(C)c1ccc(-c2cnc3[nH]c4ccc(OS(=O)(=O)c5cccs5)cc4c3c2-c2ccccc2)cc1.
What is the InChIKey of [3-[4-[4-(dimethylamino)butanoyl-methylamino]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] thiophene-2-sulfonate?
The InChIKey is BUKJWJLQOMMDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N4O4S2/c1-37(2)19-7-11-30(39)38(3)25-15-13-23(14-16-25)28-22-35-34-33(32(28)24-9-5-4-6-10-24)27-21-26(17-18-29(27)36-34)42-44(40,41)31-12-8-20-43-31/h4-6,8-10,12-18,20-22H,7,11,19H2,1-3H3,(H,35,36).
What are the key properties of [3-[4-[4-(dimethylamino)butanoyl-methylamino]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] thiophene-2-sulfonate?
[3-[4-[4-(dimethylamino)butanoyl-methylamino]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] thiophene-2-sulfonate has a molecular weight of 624.79 g/mol, XLogP of 7.18, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[4-(dimethylamino)butanoyl-methylamino]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] thiophene-2-sulfonate is sourced from PubChem (CID 58790543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).