1-methyl-2-phenylbenzo[f]indole-6,8-disulfonic acid

C19H15NO6S2 — CID 19690644

IUPAC1-methyl-2-phenylbenzo[f]indole-6,8-disulfonic acid
SMILESCn1c(-c2ccccc2)cc2cc3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3cc21
InChIInChI=1S/C19H15NO6S2/c1-20-17(12-5-3-2-4-6-12)9-14-7-13-8-15(27(21,22)23)10-19(28(24,25)26)16(13)11-18(14)20/h2-11H,1H3,(H,21,22,23)(H,24,25,26)
InChIKeyLUSHJWOPFZDIKG-UHFFFAOYSA-N
MW417.46 g/mol
LogP3.49
Rot. Bonds3

About 1-methyl-2-phenylbenzo[f]indole-6,8-disulfonic acid

1-methyl-2-phenylbenzo[f]indole-6,8-disulfonic acid (PubChem CID 19690644) has the molecular formula C19H15NO6S2 and a molecular weight of 417.46 g/mol. Its IUPAC name is 1-methyl-2-phenylbenzo[f]indole-6,8-disulfonic acid.

Molecular Properties

Compound Name1-methyl-2-phenylbenzo[f]indole-6,8-disulfonic acid
PubChem CID19690644
Molecular FormulaC19H15NO6S2
Molecular Weight417.46 g/mol
Exact Mass417.03
IUPAC Name1-methyl-2-phenylbenzo[f]indole-6,8-disulfonic acid
SMILESCn1c(-c2ccccc2)cc2cc3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3cc21
InChIInChI=1S/C19H15NO6S2/c1-20-17(12-5-3-2-4-6-12)9-14-7-13-8-15(27(21,22)23)10-19(28(24,25)26)16(13)11-18(14)20/h2-11H,1H3,(H,21,22,23)(H,24,25,26)
InChIKeyLUSHJWOPFZDIKG-UHFFFAOYSA-N
XLogP3.49
TPSA113.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-phenylbenzo[f]indole-6,8-disulfonic acid?
The IUPAC name of 1-methyl-2-phenylbenzo[f]indole-6,8-disulfonic acid (CID 19690644) is 1-methyl-2-phenylbenzo[f]indole-6,8-disulfonic acid.
What is the SMILES notation for 1-methyl-2-phenylbenzo[f]indole-6,8-disulfonic acid?
The canonical SMILES for 1-methyl-2-phenylbenzo[f]indole-6,8-disulfonic acid is Cn1c(-c2ccccc2)cc2cc3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3cc21.
What is the InChIKey of 1-methyl-2-phenylbenzo[f]indole-6,8-disulfonic acid?
The InChIKey is LUSHJWOPFZDIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO6S2/c1-20-17(12-5-3-2-4-6-12)9-14-7-13-8-15(27(21,22)23)10-19(28(24,25)26)16(13)11-18(14)20/h2-11H,1H3,(H,21,22,23)(H,24,25,26).
What are the key properties of 1-methyl-2-phenylbenzo[f]indole-6,8-disulfonic acid?
1-methyl-2-phenylbenzo[f]indole-6,8-disulfonic acid has a molecular weight of 417.46 g/mol, XLogP of 3.49, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-phenylbenzo[f]indole-6,8-disulfonic acid is sourced from PubChem (CID 19690644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).