5-benzyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;naphthalene-2,6-disulfonic acid

C29H28N2O6S2 — CID 52993145

IUPAC5-benzyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;naphthalene-2,6-disulfonic acid
SMILESCN1CCc2c(c3ccccc3n2Cc2ccccc2)C1.O=S(=O)(O)c1ccc2cc(S(=O)(=O)O)ccc2c1
InChIInChI=1S/C19H20N2.C10H8O6S2/c1-20-12-11-19-17(14-20)16-9-5-6-10-18(16)21(19)13-15-7-3-2-4-8-15;11-17(12,13)9-3-1-7-5-10(18(14,15)16)4-2-8(7)6-9/h2-10H,11-14H2,1H3;1-6H,(H,11,12,13)(H,14,15,16)
InChIKeyKPVSYPYZUMHNKI-UHFFFAOYSA-N
MW564.69 g/mol
LogP5.01
Rot. Bonds4

About 5-benzyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;naphthalene-2,6-disulfonic acid

5-benzyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;naphthalene-2,6-disulfonic acid (PubChem CID 52993145) has the molecular formula C29H28N2O6S2 and a molecular weight of 564.69 g/mol. Its IUPAC name is 5-benzyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;naphthalene-2,6-disulfonic acid.

Molecular Properties

Compound Name5-benzyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;naphthalene-2,6-disulfonic acid
PubChem CID52993145
Molecular FormulaC29H28N2O6S2
Molecular Weight564.69 g/mol
Exact Mass564.14
IUPAC Name5-benzyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;naphthalene-2,6-disulfonic acid
SMILESCN1CCc2c(c3ccccc3n2Cc2ccccc2)C1.O=S(=O)(O)c1ccc2cc(S(=O)(=O)O)ccc2c1
InChIInChI=1S/C19H20N2.C10H8O6S2/c1-20-12-11-19-17(14-20)16-9-5-6-10-18(16)21(19)13-15-7-3-2-4-8-15;11-17(12,13)9-3-1-7-5-10(18(14,15)16)4-2-8(7)6-9/h2-10H,11-14H2,1H3;1-6H,(H,11,12,13)(H,14,15,16)
InChIKeyKPVSYPYZUMHNKI-UHFFFAOYSA-N
XLogP5.01
TPSA116.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.69
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;naphthalene-2,6-disulfonic acid?
The IUPAC name of 5-benzyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;naphthalene-2,6-disulfonic acid (CID 52993145) is 5-benzyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;naphthalene-2,6-disulfonic acid.
What is the SMILES notation for 5-benzyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;naphthalene-2,6-disulfonic acid?
The canonical SMILES for 5-benzyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;naphthalene-2,6-disulfonic acid is CN1CCc2c(c3ccccc3n2Cc2ccccc2)C1.O=S(=O)(O)c1ccc2cc(S(=O)(=O)O)ccc2c1.
What is the InChIKey of 5-benzyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;naphthalene-2,6-disulfonic acid?
The InChIKey is KPVSYPYZUMHNKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2.C10H8O6S2/c1-20-12-11-19-17(14-20)16-9-5-6-10-18(16)21(19)13-15-7-3-2-4-8-15;11-17(12,13)9-3-1-7-5-10(18(14,15)16)4-2-8(7)6-9/h2-10H,11-14H2,1H3;1-6H,(H,11,12,13)(H,14,15,16).
What are the key properties of 5-benzyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;naphthalene-2,6-disulfonic acid?
5-benzyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;naphthalene-2,6-disulfonic acid has a molecular weight of 564.69 g/mol, XLogP of 5.01, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;naphthalene-2,6-disulfonic acid is sourced from PubChem (CID 52993145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).