5-[(2-carboxybenzo[g]indol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid;1-(carboxymethyl)benzo[g]indole-2-carboxylic acid;(1-hydroxy-2-imidazol-1-yl-1-phosphonoethyl)phosphonic acid;(1-hydroxy-1-phosphono-2-pyridin-3-ylethyl)phosphonic acid

C45H44N6O23P4 — CID 161264385

IUPAC5-[(2-carboxybenzo[g]indol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid;1-(carboxymethyl)benzo[g]indole-2-carboxylic acid;(1-hydroxy-2-imidazol-1-yl-1-phosphonoethyl)phosphonic acid;(1-hydroxy-1-phosphono-2-pyridin-3-ylethyl)phosphonic acid
SMILESO=C(O)Cn1c(C(=O)O)cc2ccc3ccccc3c21.O=C(O)c1cc(Cn2c(C(=O)O)cc3ccc4ccccc4c32)on1.O=P(O)(O)C(O)(Cc1cccnc1)P(=O)(O)O.O=P(O)(O)C(O)(Cn1ccnc1)P(=O)(O)O
InChIInChI=1S/C18H12N2O5.C15H11NO4.C7H11NO7P2.C5H10N2O7P2/c21-17(22)14-8-12(25-19-14)9-20-15(18(23)24)7-11-6-5-10-3-1-2-4-13(10)16(11)20;17-13(18)8-16-12(15(19)20)7-10-6-5-9-3-1-2-4-11(9)14(10)16;9-7(16(10,11)12,17(13,14)15)4-6-2-1-3-8-5-6;8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7/h1-8H,9H2,(H,21,22)(H,23,24);1-7H,8H2,(H,17,18)(H,19,20);1-3,5,9H,4H2,(H2,10,11,12)(H2,13,14,15);1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14)
InChIKeyVCZBIJNCNAFCLO-UHFFFAOYSA-N
MW1160.76 g/mol
LogP4.31
Rot. Bonds15

About 5-[(2-carboxybenzo[g]indol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid;1-(carboxymethyl)benzo[g]indole-2-carboxylic acid;(1-hydroxy-2-imidazol-1-yl-1-phosphonoethyl)phosphonic acid;(1-hydroxy-1-phosphono-2-pyridin-3-ylethyl)phosphonic acid

5-[(2-carboxybenzo[g]indol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid;1-(carboxymethyl)benzo[g]indole-2-carboxylic acid;(1-hydroxy-2-imidazol-1-yl-1-phosphonoethyl)phosphonic acid;(1-hydroxy-1-phosphono-2-pyridin-3-ylethyl)phosphonic acid (PubChem CID 161264385) has the molecular formula C45H44N6O23P4 and a molecular weight of 1160.76 g/mol. Its IUPAC name is 5-[(2-carboxybenzo[g]indol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid;1-(carboxymethyl)benzo[g]indole-2-carboxylic acid;(1-hydroxy-2-imidazol-1-yl-1-phosphonoethyl)phosphonic acid;(1-hydroxy-1-phosphono-2-pyridin-3-ylethyl)phosphonic acid.

Molecular Properties

Compound Name5-[(2-carboxybenzo[g]indol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid;1-(carboxymethyl)benzo[g]indole-2-carboxylic acid;(1-hydroxy-2-imidazol-1-yl-1-phosphonoethyl)phosphonic acid;(1-hydroxy-1-phosphono-2-pyridin-3-ylethyl)phosphonic acid
PubChem CID161264385
Molecular FormulaC45H44N6O23P4
Molecular Weight1160.76 g/mol
Exact Mass1160.14
IUPAC Name5-[(2-carboxybenzo[g]indol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid;1-(carboxymethyl)benzo[g]indole-2-carboxylic acid;(1-hydroxy-2-imidazol-1-yl-1-phosphonoethyl)phosphonic acid;(1-hydroxy-1-phosphono-2-pyridin-3-ylethyl)phosphonic acid
SMILESO=C(O)Cn1c(C(=O)O)cc2ccc3ccccc3c21.O=C(O)c1cc(Cn2c(C(=O)O)cc3ccc4ccccc4c32)on1.O=P(O)(O)C(O)(Cc1cccnc1)P(=O)(O)O.O=P(O)(O)C(O)(Cn1ccnc1)P(=O)(O)O
InChIInChI=1S/C18H12N2O5.C15H11NO4.C7H11NO7P2.C5H10N2O7P2/c21-17(22)14-8-12(25-19-14)9-20-15(18(23)24)7-11-6-5-10-3-1-2-4-13(10)16(11)20;17-13(18)8-16-12(15(19)20)7-10-6-5-9-3-1-2-4-11(9)14(10)16;9-7(16(10,11)12,17(13,14)15)4-6-2-1-3-8-5-6;8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7/h1-8H,9H2,(H,21,22)(H,23,24);1-7H,8H2,(H,17,18)(H,19,20);1-3,5,9H,4H2,(H2,10,11,12)(H2,13,14,15);1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14)
InChIKeyVCZBIJNCNAFCLO-UHFFFAOYSA-N
XLogP4.31
TPSA486.38 Ų
H-Bond Donors14
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001160.76
LogP ≤ 54.31
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-carboxybenzo[g]indol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid;1-(carboxymethyl)benzo[g]indole-2-carboxylic acid;(1-hydroxy-2-imidazol-1-yl-1-phosphonoethyl)phosphonic acid;(1-hydroxy-1-phosphono-2-pyridin-3-ylethyl)phosphonic acid?
The IUPAC name of 5-[(2-carboxybenzo[g]indol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid;1-(carboxymethyl)benzo[g]indole-2-carboxylic acid;(1-hydroxy-2-imidazol-1-yl-1-phosphonoethyl)phosphonic acid;(1-hydroxy-1-phosphono-2-pyridin-3-ylethyl)phosphonic acid (CID 161264385) is 5-[(2-carboxybenzo[g]indol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid;1-(carboxymethyl)benzo[g]indole-2-carboxylic acid;(1-hydroxy-2-imidazol-1-yl-1-phosphonoethyl)phosphonic acid;(1-hydroxy-1-phosphono-2-pyridin-3-ylethyl)phosphonic acid.
What is the SMILES notation for 5-[(2-carboxybenzo[g]indol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid;1-(carboxymethyl)benzo[g]indole-2-carboxylic acid;(1-hydroxy-2-imidazol-1-yl-1-phosphonoethyl)phosphonic acid;(1-hydroxy-1-phosphono-2-pyridin-3-ylethyl)phosphonic acid?
The canonical SMILES for 5-[(2-carboxybenzo[g]indol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid;1-(carboxymethyl)benzo[g]indole-2-carboxylic acid;(1-hydroxy-2-imidazol-1-yl-1-phosphonoethyl)phosphonic acid;(1-hydroxy-1-phosphono-2-pyridin-3-ylethyl)phosphonic acid is O=C(O)Cn1c(C(=O)O)cc2ccc3ccccc3c21.O=C(O)c1cc(Cn2c(C(=O)O)cc3ccc4ccccc4c32)on1.O=P(O)(O)C(O)(Cc1cccnc1)P(=O)(O)O.O=P(O)(O)C(O)(Cn1ccnc1)P(=O)(O)O.
What is the InChIKey of 5-[(2-carboxybenzo[g]indol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid;1-(carboxymethyl)benzo[g]indole-2-carboxylic acid;(1-hydroxy-2-imidazol-1-yl-1-phosphonoethyl)phosphonic acid;(1-hydroxy-1-phosphono-2-pyridin-3-ylethyl)phosphonic acid?
The InChIKey is VCZBIJNCNAFCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O5.C15H11NO4.C7H11NO7P2.C5H10N2O7P2/c21-17(22)14-8-12(25-19-14)9-20-15(18(23)24)7-11-6-5-10-3-1-2-4-13(10)16(11)20;17-13(18)8-16-12(15(19)20)7-10-6-5-9-3-1-2-4-11(9)14(10)16;9-7(16(10,11)12,17(13,14)15)4-6-2-1-3-8-5-6;8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7/h1-8H,9H2,(H,21,22)(H,23,24);1-7H,8H2,(H,17,18)(H,19,20);1-3,5,9H,4H2,(H2,10,11,12)(H2,13,14,15);1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14).
What are the key properties of 5-[(2-carboxybenzo[g]indol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid;1-(carboxymethyl)benzo[g]indole-2-carboxylic acid;(1-hydroxy-2-imidazol-1-yl-1-phosphonoethyl)phosphonic acid;(1-hydroxy-1-phosphono-2-pyridin-3-ylethyl)phosphonic acid?
5-[(2-carboxybenzo[g]indol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid;1-(carboxymethyl)benzo[g]indole-2-carboxylic acid;(1-hydroxy-2-imidazol-1-yl-1-phosphonoethyl)phosphonic acid;(1-hydroxy-1-phosphono-2-pyridin-3-ylethyl)phosphonic acid has a molecular weight of 1160.76 g/mol, XLogP of 4.31, 15 rotatable bonds, 14 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-carboxybenzo[g]indol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid;1-(carboxymethyl)benzo[g]indole-2-carboxylic acid;(1-hydroxy-2-imidazol-1-yl-1-phosphonoethyl)phosphonic acid;(1-hydroxy-1-phosphono-2-pyridin-3-ylethyl)phosphonic acid is sourced from PubChem (CID 161264385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).