2-[3-(5-carbamimidoyl-1H-indol-2-yl)-4-hydroxy-5-(3-nitrophenyl)phenyl]butanedioic acid

C25H20N4O7 — CID 10299929

IUPAC2-[3-(5-carbamimidoyl-1H-indol-2-yl)-4-hydroxy-5-(3-nitrophenyl)phenyl]butanedioic acid
SMILES[H]/N=C(\N)c1ccc2[nH]c(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4cccc([N+](=O)[O-])c4)c3O)cc2c1
InChIInChI=1S/C25H20N4O7/c26-24(27)13-4-5-20-15(6-13)10-21(28-20)19-9-14(18(25(33)34)11-22(30)31)8-17(23(19)32)12-2-1-3-16(7-12)29(35)36/h1-10,18,28,32H,11H2,(H3,26,27)(H,30,31)(H,33,34)
InChIKeyQVEAACTWBQGJBG-UHFFFAOYSA-N
MW488.46 g/mol
LogP4.04
Rot. Bonds8

About 2-[3-(5-carbamimidoyl-1H-indol-2-yl)-4-hydroxy-5-(3-nitrophenyl)phenyl]butanedioic acid

2-[3-(5-carbamimidoyl-1H-indol-2-yl)-4-hydroxy-5-(3-nitrophenyl)phenyl]butanedioic acid (PubChem CID 10299929) has the molecular formula C25H20N4O7 and a molecular weight of 488.46 g/mol. Its IUPAC name is 2-[3-(5-carbamimidoyl-1H-indol-2-yl)-4-hydroxy-5-(3-nitrophenyl)phenyl]butanedioic acid.

Molecular Properties

Compound Name2-[3-(5-carbamimidoyl-1H-indol-2-yl)-4-hydroxy-5-(3-nitrophenyl)phenyl]butanedioic acid
PubChem CID10299929
Molecular FormulaC25H20N4O7
Molecular Weight488.46 g/mol
Exact Mass488.13
IUPAC Name2-[3-(5-carbamimidoyl-1H-indol-2-yl)-4-hydroxy-5-(3-nitrophenyl)phenyl]butanedioic acid
SMILES[H]/N=C(\N)c1ccc2[nH]c(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4cccc([N+](=O)[O-])c4)c3O)cc2c1
InChIInChI=1S/C25H20N4O7/c26-24(27)13-4-5-20-15(6-13)10-21(28-20)19-9-14(18(25(33)34)11-22(30)31)8-17(23(19)32)12-2-1-3-16(7-12)29(35)36/h1-10,18,28,32H,11H2,(H3,26,27)(H,30,31)(H,33,34)
InChIKeyQVEAACTWBQGJBG-UHFFFAOYSA-N
XLogP4.04
TPSA203.63 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.46
LogP ≤ 54.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-carbamimidoyl-1H-indol-2-yl)-4-hydroxy-5-(3-nitrophenyl)phenyl]butanedioic acid?
The IUPAC name of 2-[3-(5-carbamimidoyl-1H-indol-2-yl)-4-hydroxy-5-(3-nitrophenyl)phenyl]butanedioic acid (CID 10299929) is 2-[3-(5-carbamimidoyl-1H-indol-2-yl)-4-hydroxy-5-(3-nitrophenyl)phenyl]butanedioic acid.
What is the SMILES notation for 2-[3-(5-carbamimidoyl-1H-indol-2-yl)-4-hydroxy-5-(3-nitrophenyl)phenyl]butanedioic acid?
The canonical SMILES for 2-[3-(5-carbamimidoyl-1H-indol-2-yl)-4-hydroxy-5-(3-nitrophenyl)phenyl]butanedioic acid is [H]/N=C(\N)c1ccc2[nH]c(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4cccc([N+](=O)[O-])c4)c3O)cc2c1.
What is the InChIKey of 2-[3-(5-carbamimidoyl-1H-indol-2-yl)-4-hydroxy-5-(3-nitrophenyl)phenyl]butanedioic acid?
The InChIKey is QVEAACTWBQGJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O7/c26-24(27)13-4-5-20-15(6-13)10-21(28-20)19-9-14(18(25(33)34)11-22(30)31)8-17(23(19)32)12-2-1-3-16(7-12)29(35)36/h1-10,18,28,32H,11H2,(H3,26,27)(H,30,31)(H,33,34).
What are the key properties of 2-[3-(5-carbamimidoyl-1H-indol-2-yl)-4-hydroxy-5-(3-nitrophenyl)phenyl]butanedioic acid?
2-[3-(5-carbamimidoyl-1H-indol-2-yl)-4-hydroxy-5-(3-nitrophenyl)phenyl]butanedioic acid has a molecular weight of 488.46 g/mol, XLogP of 4.04, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-carbamimidoyl-1H-indol-2-yl)-4-hydroxy-5-(3-nitrophenyl)phenyl]butanedioic acid is sourced from PubChem (CID 10299929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).