6-[(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-1H-indole-3-carboxylic acid

C21H15N3O5S — CID 166181631

IUPAC6-[(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-1H-indole-3-carboxylic acid
SMILESCN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccc5c(C(=O)O)c[nH]c5c4)ccc1c23
InChIInChI=1S/C21H15N3O5S/c1-24-17-7-8-18(13-3-2-4-14(19(13)17)20(24)25)30(28,29)23-11-5-6-12-15(21(26)27)10-22-16(12)9-11/h2-10,22-23H,1H3,(H,26,27)
InChIKeyWKMRSQUUAPNCIH-UHFFFAOYSA-N
MW421.43 g/mol
LogP3.41
Rot. Bonds4

About 6-[(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-1H-indole-3-carboxylic acid

6-[(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-1H-indole-3-carboxylic acid (PubChem CID 166181631) has the molecular formula C21H15N3O5S and a molecular weight of 421.43 g/mol. Its IUPAC name is 6-[(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-1H-indole-3-carboxylic acid.

Molecular Properties

Compound Name6-[(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-1H-indole-3-carboxylic acid
PubChem CID166181631
Molecular FormulaC21H15N3O5S
Molecular Weight421.43 g/mol
Exact Mass421.07
IUPAC Name6-[(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-1H-indole-3-carboxylic acid
SMILESCN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccc5c(C(=O)O)c[nH]c5c4)ccc1c23
InChIInChI=1S/C21H15N3O5S/c1-24-17-7-8-18(13-3-2-4-14(19(13)17)20(24)25)30(28,29)23-11-5-6-12-15(21(26)27)10-22-16(12)9-11/h2-10,22-23H,1H3,(H,26,27)
InChIKeyWKMRSQUUAPNCIH-UHFFFAOYSA-N
XLogP3.41
TPSA119.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-1H-indole-3-carboxylic acid?
The IUPAC name of 6-[(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-1H-indole-3-carboxylic acid (CID 166181631) is 6-[(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-1H-indole-3-carboxylic acid.
What is the SMILES notation for 6-[(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-1H-indole-3-carboxylic acid?
The canonical SMILES for 6-[(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-1H-indole-3-carboxylic acid is CN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccc5c(C(=O)O)c[nH]c5c4)ccc1c23.
What is the InChIKey of 6-[(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-1H-indole-3-carboxylic acid?
The InChIKey is WKMRSQUUAPNCIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O5S/c1-24-17-7-8-18(13-3-2-4-14(19(13)17)20(24)25)30(28,29)23-11-5-6-12-15(21(26)27)10-22-16(12)9-11/h2-10,22-23H,1H3,(H,26,27).
What are the key properties of 6-[(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-1H-indole-3-carboxylic acid?
6-[(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-1H-indole-3-carboxylic acid has a molecular weight of 421.43 g/mol, XLogP of 3.41, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-1H-indole-3-carboxylic acid is sourced from PubChem (CID 166181631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).