2-carboxy-4-(2-chloro-3-pyridinyl)-5-[(3,4-dichlorophenyl)methyl-sulfinatoamino]-1H-indole

C21H13Cl3N3O4S- — CID 91178008

IUPAC2-carboxy-4-(2-chloro-3-pyridinyl)-5-[(3,4-dichlorophenyl)methyl-sulfinatoamino]-1H-indole
SMILESO=C(O)c1cc2c(-c3cccnc3Cl)c(N(Cc3ccc(Cl)c(Cl)c3)S(=O)[O-])ccc2[nH]1
InChIInChI=1S/C21H14Cl3N3O4S/c22-14-4-3-11(8-15(14)23)10-27(32(30)31)18-6-5-16-13(9-17(26-16)21(28)29)19(18)12-2-1-7-25-20(12)24/h1-9,26H,10H2,(H,28,29)(H,30,31)/p-1
InChIKeyLCPYBIKJWYWJGN-UHFFFAOYSA-M
MW509.78 g/mol
LogP5.69
Rot. Bonds6

About 2-carboxy-4-(2-chloro-3-pyridinyl)-5-[(3,4-dichlorophenyl)methyl-sulfinatoamino]-1H-indole

2-carboxy-4-(2-chloro-3-pyridinyl)-5-[(3,4-dichlorophenyl)methyl-sulfinatoamino]-1H-indole (PubChem CID 91178008) has the molecular formula C21H13Cl3N3O4S- and a molecular weight of 509.78 g/mol. Its IUPAC name is 2-carboxy-4-(2-chloro-3-pyridinyl)-5-[(3,4-dichlorophenyl)methyl-sulfinatoamino]-1H-indole.

Molecular Properties

Compound Name2-carboxy-4-(2-chloro-3-pyridinyl)-5-[(3,4-dichlorophenyl)methyl-sulfinatoamino]-1H-indole
PubChem CID91178008
Molecular FormulaC21H13Cl3N3O4S-
Molecular Weight509.78 g/mol
Exact Mass507.97
IUPAC Name2-carboxy-4-(2-chloro-3-pyridinyl)-5-[(3,4-dichlorophenyl)methyl-sulfinatoamino]-1H-indole
SMILESO=C(O)c1cc2c(-c3cccnc3Cl)c(N(Cc3ccc(Cl)c(Cl)c3)S(=O)[O-])ccc2[nH]1
InChIInChI=1S/C21H14Cl3N3O4S/c22-14-4-3-11(8-15(14)23)10-27(32(30)31)18-6-5-16-13(9-17(26-16)21(28)29)19(18)12-2-1-7-25-20(12)24/h1-9,26H,10H2,(H,28,29)(H,30,31)/p-1
InChIKeyLCPYBIKJWYWJGN-UHFFFAOYSA-M
XLogP5.69
TPSA109.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.78
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-carboxy-4-(2-chloro-3-pyridinyl)-5-[(3,4-dichlorophenyl)methyl-sulfinatoamino]-1H-indole?
The IUPAC name of 2-carboxy-4-(2-chloro-3-pyridinyl)-5-[(3,4-dichlorophenyl)methyl-sulfinatoamino]-1H-indole (CID 91178008) is 2-carboxy-4-(2-chloro-3-pyridinyl)-5-[(3,4-dichlorophenyl)methyl-sulfinatoamino]-1H-indole.
What is the SMILES notation for 2-carboxy-4-(2-chloro-3-pyridinyl)-5-[(3,4-dichlorophenyl)methyl-sulfinatoamino]-1H-indole?
The canonical SMILES for 2-carboxy-4-(2-chloro-3-pyridinyl)-5-[(3,4-dichlorophenyl)methyl-sulfinatoamino]-1H-indole is O=C(O)c1cc2c(-c3cccnc3Cl)c(N(Cc3ccc(Cl)c(Cl)c3)S(=O)[O-])ccc2[nH]1.
What is the InChIKey of 2-carboxy-4-(2-chloro-3-pyridinyl)-5-[(3,4-dichlorophenyl)methyl-sulfinatoamino]-1H-indole?
The InChIKey is LCPYBIKJWYWJGN-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H14Cl3N3O4S/c22-14-4-3-11(8-15(14)23)10-27(32(30)31)18-6-5-16-13(9-17(26-16)21(28)29)19(18)12-2-1-7-25-20(12)24/h1-9,26H,10H2,(H,28,29)(H,30,31)/p-1.
What are the key properties of 2-carboxy-4-(2-chloro-3-pyridinyl)-5-[(3,4-dichlorophenyl)methyl-sulfinatoamino]-1H-indole?
2-carboxy-4-(2-chloro-3-pyridinyl)-5-[(3,4-dichlorophenyl)methyl-sulfinatoamino]-1H-indole has a molecular weight of 509.78 g/mol, XLogP of 5.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxy-4-(2-chloro-3-pyridinyl)-5-[(3,4-dichlorophenyl)methyl-sulfinatoamino]-1H-indole is sourced from PubChem (CID 91178008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).