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

C30H31N5O4 — CID 137239910

IUPAC2-hydroxy-3-[N-[4-[2-(4-methylpiperazin-1-yl)propanoylamino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylic acid
SMILESCC(C(=O)Nc1ccc(/N=C(\c2ccccc2)c2c(O)[nH]c3cc(C(=O)O)ccc23)cc1)N1CCN(C)CC1
InChIInChI=1S/C30H31N5O4/c1-19(35-16-14-34(2)15-17-35)28(36)32-23-11-9-22(10-12-23)31-27(20-6-4-3-5-7-20)26-24-13-8-21(30(38)39)18-25(24)33-29(26)37/h3-13,18-19,33,37H,14-17H2,1-2H3,(H,32,36)(H,38,39)/b31-27+
InChIKeyLHZADJTYTNHQOP-TVKQRKNISA-N
MW525.61 g/mol
LogP4.32
Rot. Bonds7

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

2-hydroxy-3-[N-[4-[2-(4-methylpiperazin-1-yl)propanoylamino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylic acid (PubChem CID 137239910) has the molecular formula C30H31N5O4 and a molecular weight of 525.61 g/mol. Its IUPAC name is 2-hydroxy-3-[N-[4-[2-(4-methylpiperazin-1-yl)propanoylamino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylic acid.

Molecular Properties

Compound Name2-hydroxy-3-[N-[4-[2-(4-methylpiperazin-1-yl)propanoylamino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylic acid
PubChem CID137239910
Molecular FormulaC30H31N5O4
Molecular Weight525.61 g/mol
Exact Mass525.24
IUPAC Name2-hydroxy-3-[N-[4-[2-(4-methylpiperazin-1-yl)propanoylamino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylic acid
SMILESCC(C(=O)Nc1ccc(/N=C(\c2ccccc2)c2c(O)[nH]c3cc(C(=O)O)ccc23)cc1)N1CCN(C)CC1
InChIInChI=1S/C30H31N5O4/c1-19(35-16-14-34(2)15-17-35)28(36)32-23-11-9-22(10-12-23)31-27(20-6-4-3-5-7-20)26-24-13-8-21(30(38)39)18-25(24)33-29(26)37/h3-13,18-19,33,37H,14-17H2,1-2H3,(H,32,36)(H,38,39)/b31-27+
InChIKeyLHZADJTYTNHQOP-TVKQRKNISA-N
XLogP4.32
TPSA121.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.61
LogP ≤ 54.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-hydroxy-3-[N-[4-[[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
CID 135914548
[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
methyl 2-hydroxy-3-[N-[4-[[3-(4-methylpiperazin-1-yl)-2-oxopropyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
CID 137196780
methyl 3-[N-(4-fluorophenyl)-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135838048
3-[N-[4-[(2,6-dimethylpiperidin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylic acid
CID 135837957
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
5,6-dimethoxy-3-[N-[4-(4-methylpiperazin-1-yl)phenyl]-C-phenylcarbonimidoyl]-1H-indol-2-ol
CID 135585790
1-[4-[[(2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]ethanone
CID 135622117
tert-butyl 4-[[[2-hydroxy-6-[(5-methyl-3H-pyrrole-2-carbonyl)amino]-1H-indol-3-yl]-phenylmethylidene]amino]benzoate
CID 159139897
N-[4-[[[6-[(3aS,4S,6R,6aS)-4-hydroxy-4,6-bis(hydroxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3,2]dioxaborol-2-yl]-2-hydroxy-1H-indol-3-yl]-phenylmethylidene]amino]phenyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 171642060
2-(4-benzoylpiperazin-1-yl)-N-(4-fluorophenyl)propanamide
CID 18082983

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[N-[4-[2-(4-methylpiperazin-1-yl)propanoylamino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylic acid?
The IUPAC name of 2-hydroxy-3-[N-[4-[2-(4-methylpiperazin-1-yl)propanoylamino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylic acid (CID 137239910) is 2-hydroxy-3-[N-[4-[2-(4-methylpiperazin-1-yl)propanoylamino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylic acid.
What is the SMILES notation for 2-hydroxy-3-[N-[4-[2-(4-methylpiperazin-1-yl)propanoylamino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylic acid?
The canonical SMILES for 2-hydroxy-3-[N-[4-[2-(4-methylpiperazin-1-yl)propanoylamino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylic acid is CC(C(=O)Nc1ccc(/N=C(\c2ccccc2)c2c(O)[nH]c3cc(C(=O)O)ccc23)cc1)N1CCN(C)CC1.
What is the InChIKey of 2-hydroxy-3-[N-[4-[2-(4-methylpiperazin-1-yl)propanoylamino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylic acid?
The InChIKey is LHZADJTYTNHQOP-TVKQRKNISA-N. The full InChI is InChI=1S/C30H31N5O4/c1-19(35-16-14-34(2)15-17-35)28(36)32-23-11-9-22(10-12-23)31-27(20-6-4-3-5-7-20)26-24-13-8-21(30(38)39)18-25(24)33-29(26)37/h3-13,18-19,33,37H,14-17H2,1-2H3,(H,32,36)(H,38,39)/b31-27+.
What are the key properties of 2-hydroxy-3-[N-[4-[2-(4-methylpiperazin-1-yl)propanoylamino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylic acid?
2-hydroxy-3-[N-[4-[2-(4-methylpiperazin-1-yl)propanoylamino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylic acid has a molecular weight of 525.61 g/mol, XLogP of 4.32, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[N-[4-[2-(4-methylpiperazin-1-yl)propanoylamino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylic acid is sourced from PubChem (CID 137239910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).