3-[C-(4-fluorophenyl)-N-[1-[2-(4-methylpiperazin-1-yl)acetyl]indol-5-yl]carbonimidoyl]-2-hydroxy-1H-indole-6-carboxylic acid

C31H28FN5O4 — CID 136929352

IUPAC3-[C-(4-fluorophenyl)-N-[1-[2-(4-methylpiperazin-1-yl)acetyl]indol-5-yl]carbonimidoyl]-2-hydroxy-1H-indole-6-carboxylic acid
SMILESCN1CCN(CC(=O)n2ccc3cc(/N=C(\c4ccc(F)cc4)c4c(O)[nH]c5cc(C(=O)O)ccc45)ccc32)CC1
InChIInChI=1S/C31H28FN5O4/c1-35-12-14-36(15-13-35)18-27(38)37-11-10-20-16-23(7-9-26(20)37)33-29(19-2-5-22(32)6-3-19)28-24-8-4-21(31(40)41)17-25(24)34-30(28)39/h2-11,16-17,34,39H,12-15,18H2,1H3,(H,40,41)/b33-29+
InChIKeySUQDGODWRWIIBA-XPXRSFDGSA-N
MW553.59 g/mol
LogP4.72
Rot. Bonds6

About 3-[C-(4-fluorophenyl)-N-[1-[2-(4-methylpiperazin-1-yl)acetyl]indol-5-yl]carbonimidoyl]-2-hydroxy-1H-indole-6-carboxylic acid

3-[C-(4-fluorophenyl)-N-[1-[2-(4-methylpiperazin-1-yl)acetyl]indol-5-yl]carbonimidoyl]-2-hydroxy-1H-indole-6-carboxylic acid (PubChem CID 136929352) has the molecular formula C31H28FN5O4 and a molecular weight of 553.59 g/mol. Its IUPAC name is 3-[C-(4-fluorophenyl)-N-[1-[2-(4-methylpiperazin-1-yl)acetyl]indol-5-yl]carbonimidoyl]-2-hydroxy-1H-indole-6-carboxylic acid.

Molecular Properties

Compound Name3-[C-(4-fluorophenyl)-N-[1-[2-(4-methylpiperazin-1-yl)acetyl]indol-5-yl]carbonimidoyl]-2-hydroxy-1H-indole-6-carboxylic acid
PubChem CID136929352
Molecular FormulaC31H28FN5O4
Molecular Weight553.59 g/mol
Exact Mass553.21
IUPAC Name3-[C-(4-fluorophenyl)-N-[1-[2-(4-methylpiperazin-1-yl)acetyl]indol-5-yl]carbonimidoyl]-2-hydroxy-1H-indole-6-carboxylic acid
SMILESCN1CCN(CC(=O)n2ccc3cc(/N=C(\c4ccc(F)cc4)c4c(O)[nH]c5cc(C(=O)O)ccc45)ccc32)CC1
InChIInChI=1S/C31H28FN5O4/c1-35-12-14-36(15-13-35)18-27(38)37-11-10-20-16-23(7-9-26(20)37)33-29(19-2-5-22(32)6-3-19)28-24-8-4-21(31(40)41)17-25(24)34-30(28)39/h2-11,16-17,34,39H,12-15,18H2,1H3,(H,40,41)/b33-29+
InChIKeySUQDGODWRWIIBA-XPXRSFDGSA-N
XLogP4.72
TPSA114.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.59
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[C-(4-fluorophenyl)-N-[1-[2-(4-methylpiperazin-1-yl)acetyl]indol-5-yl]carbonimidoyl]-2-hydroxy-1H-indole-6-carboxylic acid?
The IUPAC name of 3-[C-(4-fluorophenyl)-N-[1-[2-(4-methylpiperazin-1-yl)acetyl]indol-5-yl]carbonimidoyl]-2-hydroxy-1H-indole-6-carboxylic acid (CID 136929352) is 3-[C-(4-fluorophenyl)-N-[1-[2-(4-methylpiperazin-1-yl)acetyl]indol-5-yl]carbonimidoyl]-2-hydroxy-1H-indole-6-carboxylic acid.
What is the SMILES notation for 3-[C-(4-fluorophenyl)-N-[1-[2-(4-methylpiperazin-1-yl)acetyl]indol-5-yl]carbonimidoyl]-2-hydroxy-1H-indole-6-carboxylic acid?
The canonical SMILES for 3-[C-(4-fluorophenyl)-N-[1-[2-(4-methylpiperazin-1-yl)acetyl]indol-5-yl]carbonimidoyl]-2-hydroxy-1H-indole-6-carboxylic acid is CN1CCN(CC(=O)n2ccc3cc(/N=C(\c4ccc(F)cc4)c4c(O)[nH]c5cc(C(=O)O)ccc45)ccc32)CC1.
What is the InChIKey of 3-[C-(4-fluorophenyl)-N-[1-[2-(4-methylpiperazin-1-yl)acetyl]indol-5-yl]carbonimidoyl]-2-hydroxy-1H-indole-6-carboxylic acid?
The InChIKey is SUQDGODWRWIIBA-XPXRSFDGSA-N. The full InChI is InChI=1S/C31H28FN5O4/c1-35-12-14-36(15-13-35)18-27(38)37-11-10-20-16-23(7-9-26(20)37)33-29(19-2-5-22(32)6-3-19)28-24-8-4-21(31(40)41)17-25(24)34-30(28)39/h2-11,16-17,34,39H,12-15,18H2,1H3,(H,40,41)/b33-29+.
What are the key properties of 3-[C-(4-fluorophenyl)-N-[1-[2-(4-methylpiperazin-1-yl)acetyl]indol-5-yl]carbonimidoyl]-2-hydroxy-1H-indole-6-carboxylic acid?
3-[C-(4-fluorophenyl)-N-[1-[2-(4-methylpiperazin-1-yl)acetyl]indol-5-yl]carbonimidoyl]-2-hydroxy-1H-indole-6-carboxylic acid has a molecular weight of 553.59 g/mol, XLogP of 4.72, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[C-(4-fluorophenyl)-N-[1-[2-(4-methylpiperazin-1-yl)acetyl]indol-5-yl]carbonimidoyl]-2-hydroxy-1H-indole-6-carboxylic acid is sourced from PubChem (CID 136929352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).