2-hydroxy-3-[N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylic acid

C28H28N4O3 — CID 135492840

IUPAC2-hydroxy-3-[N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylic acid
SMILESCN1CCN(Cc2ccc(/N=C(\c3ccccc3)c3c(O)[nH]c4cc(C(=O)O)ccc34)cc2)CC1
InChIInChI=1S/C28H28N4O3/c1-31-13-15-32(16-14-31)18-19-7-10-22(11-8-19)29-26(20-5-3-2-4-6-20)25-23-12-9-21(28(34)35)17-24(23)30-27(25)33/h2-12,17,30,33H,13-16,18H2,1H3,(H,34,35)/b29-26+
InChIKeyUNJYQHZAGBKXLD-PBBVDAKRSA-N
MW468.56 g/mol
LogP4.49
Rot. Bonds6

About 2-hydroxy-3-[N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylic acid

2-hydroxy-3-[N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylic acid (PubChem CID 135492840) has the molecular formula C28H28N4O3 and a molecular weight of 468.56 g/mol. Its IUPAC name is 2-hydroxy-3-[N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylic acid.

Molecular Properties

Compound Name2-hydroxy-3-[N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylic acid
PubChem CID135492840
Molecular FormulaC28H28N4O3
Molecular Weight468.56 g/mol
Exact Mass468.22
IUPAC Name2-hydroxy-3-[N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylic acid
SMILESCN1CCN(Cc2ccc(/N=C(\c3ccccc3)c3c(O)[nH]c4cc(C(=O)O)ccc34)cc2)CC1
InChIInChI=1S/C28H28N4O3/c1-31-13-15-32(16-14-31)18-19-7-10-22(11-8-19)29-26(20-5-3-2-4-6-20)25-23-12-9-21(28(34)35)17-24(23)30-27(25)33/h2-12,17,30,33H,13-16,18H2,1H3,(H,34,35)/b29-26+
InChIKeyUNJYQHZAGBKXLD-PBBVDAKRSA-N
XLogP4.49
TPSA92.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[N-[4-[(2,6-dimethylpiperidin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylic acid
CID 135837957
3-(C,N-diphenylcarbonimidoyl)-2-hydroxy-1H-indole-6-carboxylic acid
CID 137469705
2-hydroxy-3-[N-[4-[2-(4-methylpiperazin-1-yl)propanoylamino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylic acid
CID 137239910
methyl 2-hydroxy-3-[N-[4-[[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
CID 135914548
methyl 2-hydroxy-3-[N-[4-[[3-(4-methylpiperazin-1-yl)-2-oxopropyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
CID 137196780
3-[N-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxycarbamoyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylic acid
CID 137199928
5-methyl-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indol-2-ol
CID 135622147
[2-hydroxy-3-[N-[4-[[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indol-6-yl]boronic acid
CID 171641930
N-cyclobutyl-2-hydroxy-3-[N-[4-(4-methylpiperazin-1-yl)phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxamide
CID 136592418
phosphono 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
CID 137497929
ethanesulfonic acid;methyl 2-hydroxy-3-[N-[4-(4-methylpiperazin-1-yl)phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
CID 171391929
methyl 3-[N-[4-[[2,2-dideuterio-2-(4-methylpiperazin-1-yl)acetyl]-(trideuteriomethyl)amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 136997043

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylic acid?
The IUPAC name of 2-hydroxy-3-[N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylic acid (CID 135492840) is 2-hydroxy-3-[N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylic acid.
What is the SMILES notation for 2-hydroxy-3-[N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylic acid?
The canonical SMILES for 2-hydroxy-3-[N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylic acid is CN1CCN(Cc2ccc(/N=C(\c3ccccc3)c3c(O)[nH]c4cc(C(=O)O)ccc34)cc2)CC1.
What is the InChIKey of 2-hydroxy-3-[N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylic acid?
The InChIKey is UNJYQHZAGBKXLD-PBBVDAKRSA-N. The full InChI is InChI=1S/C28H28N4O3/c1-31-13-15-32(16-14-31)18-19-7-10-22(11-8-19)29-26(20-5-3-2-4-6-20)25-23-12-9-21(28(34)35)17-24(23)30-27(25)33/h2-12,17,30,33H,13-16,18H2,1H3,(H,34,35)/b29-26+.
What are the key properties of 2-hydroxy-3-[N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylic acid?
2-hydroxy-3-[N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylic acid has a molecular weight of 468.56 g/mol, XLogP of 4.49, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylic acid is sourced from PubChem (CID 135492840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).