3,6-dichloro-8-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-9H-carbazole-1-sulfonic acid

C20H17Cl2N3O7S — CID 168563285

IUPAC3,6-dichloro-8-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-9H-carbazole-1-sulfonic acid
SMILESCOC(=O)C1=C(Nc2cc(Cl)cc3c2[nH]c2c(S(=O)(=O)O)cc(Cl)cc23)C(=O)N(CCO)C1
InChIInChI=1S/C20H17Cl2N3O7S/c1-32-20(28)13-8-25(2-3-26)19(27)18(13)23-14-6-9(21)4-11-12-5-10(22)7-15(33(29,30)31)17(12)24-16(11)14/h4-7,23-24,26H,2-3,8H2,1H3,(H,29,30,31)
InChIKeyPZZNSEARXQGEHJ-UHFFFAOYSA-N
MW514.34 g/mol
LogP2.55
Rot. Bonds6

About 3,6-dichloro-8-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-9H-carbazole-1-sulfonic acid

3,6-dichloro-8-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-9H-carbazole-1-sulfonic acid (PubChem CID 168563285) has the molecular formula C20H17Cl2N3O7S and a molecular weight of 514.34 g/mol. Its IUPAC name is 3,6-dichloro-8-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-9H-carbazole-1-sulfonic acid.

Molecular Properties

Compound Name3,6-dichloro-8-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-9H-carbazole-1-sulfonic acid
PubChem CID168563285
Molecular FormulaC20H17Cl2N3O7S
Molecular Weight514.34 g/mol
Exact Mass513.02
IUPAC Name3,6-dichloro-8-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-9H-carbazole-1-sulfonic acid
SMILESCOC(=O)C1=C(Nc2cc(Cl)cc3c2[nH]c2c(S(=O)(=O)O)cc(Cl)cc23)C(=O)N(CCO)C1
InChIInChI=1S/C20H17Cl2N3O7S/c1-32-20(28)13-8-25(2-3-26)19(27)18(13)23-14-6-9(21)4-11-12-5-10(22)7-15(33(29,30)31)17(12)24-16(11)14/h4-7,23-24,26H,2-3,8H2,1H3,(H,29,30,31)
InChIKeyPZZNSEARXQGEHJ-UHFFFAOYSA-N
XLogP2.55
TPSA149.03 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.34
LogP ≤ 52.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 3,6-dichloro-8-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-9H-carbazole-1-sulfonic acid?
The IUPAC name of 3,6-dichloro-8-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-9H-carbazole-1-sulfonic acid (CID 168563285) is 3,6-dichloro-8-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-9H-carbazole-1-sulfonic acid.
What is the SMILES notation for 3,6-dichloro-8-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-9H-carbazole-1-sulfonic acid?
The canonical SMILES for 3,6-dichloro-8-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-9H-carbazole-1-sulfonic acid is COC(=O)C1=C(Nc2cc(Cl)cc3c2[nH]c2c(S(=O)(=O)O)cc(Cl)cc23)C(=O)N(CCO)C1.
What is the InChIKey of 3,6-dichloro-8-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-9H-carbazole-1-sulfonic acid?
The InChIKey is PZZNSEARXQGEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N3O7S/c1-32-20(28)13-8-25(2-3-26)19(27)18(13)23-14-6-9(21)4-11-12-5-10(22)7-15(33(29,30)31)17(12)24-16(11)14/h4-7,23-24,26H,2-3,8H2,1H3,(H,29,30,31).
What are the key properties of 3,6-dichloro-8-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-9H-carbazole-1-sulfonic acid?
3,6-dichloro-8-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-9H-carbazole-1-sulfonic acid has a molecular weight of 514.34 g/mol, XLogP of 2.55, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-8-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-9H-carbazole-1-sulfonic acid is sourced from PubChem (CID 168563285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).