4-(6-nitro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)butane-1-sulfonate

C15H18N3O5S- — CID 59317369

IUPAC4-(6-nitro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)butane-1-sulfonate
SMILESO=[N+]([O-])c1ccc2[nH]c3c(c2c1)CCN(CCCCS(=O)(=O)[O-])C3
InChIInChI=1S/C15H19N3O5S/c19-18(20)11-3-4-14-13(9-11)12-5-7-17(10-15(12)16-14)6-1-2-8-24(21,22)23/h3-4,9,16H,1-2,5-8,10H2,(H,21,22,23)/p-1
InChIKeyGVPYDCDDHOSCJD-UHFFFAOYSA-M
MW352.39 g/mol
LogP1.76
Rot. Bonds6

About 4-(6-nitro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)butane-1-sulfonate

4-(6-nitro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)butane-1-sulfonate (PubChem CID 59317369) has the molecular formula C15H18N3O5S- and a molecular weight of 352.39 g/mol. Its IUPAC name is 4-(6-nitro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)butane-1-sulfonate.

Molecular Properties

Compound Name4-(6-nitro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)butane-1-sulfonate
PubChem CID59317369
Molecular FormulaC15H18N3O5S-
Molecular Weight352.39 g/mol
Exact Mass352.10
IUPAC Name4-(6-nitro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)butane-1-sulfonate
SMILESO=[N+]([O-])c1ccc2[nH]c3c(c2c1)CCN(CCCCS(=O)(=O)[O-])C3
InChIInChI=1S/C15H19N3O5S/c19-18(20)11-3-4-14-13(9-11)12-5-7-17(10-15(12)16-14)6-1-2-8-24(21,22)23/h3-4,9,16H,1-2,5-8,10H2,(H,21,22,23)/p-1
InChIKeyGVPYDCDDHOSCJD-UHFFFAOYSA-M
XLogP1.76
TPSA119.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(6-nitro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)butane-1-sulfonate?
The IUPAC name of 4-(6-nitro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)butane-1-sulfonate (CID 59317369) is 4-(6-nitro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)butane-1-sulfonate.
What is the SMILES notation for 4-(6-nitro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)butane-1-sulfonate?
The canonical SMILES for 4-(6-nitro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)butane-1-sulfonate is O=[N+]([O-])c1ccc2[nH]c3c(c2c1)CCN(CCCCS(=O)(=O)[O-])C3.
What is the InChIKey of 4-(6-nitro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)butane-1-sulfonate?
The InChIKey is GVPYDCDDHOSCJD-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H19N3O5S/c19-18(20)11-3-4-14-13(9-11)12-5-7-17(10-15(12)16-14)6-1-2-8-24(21,22)23/h3-4,9,16H,1-2,5-8,10H2,(H,21,22,23)/p-1.
What are the key properties of 4-(6-nitro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)butane-1-sulfonate?
4-(6-nitro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)butane-1-sulfonate has a molecular weight of 352.39 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-nitro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)butane-1-sulfonate is sourced from PubChem (CID 59317369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).