3-[C-(4-fluorophenyl)-N-[1-(2-morpholin-2-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-2-hydroxy-1-methylindole-6-carboxylic acid

C31H29FN4O5 — CID 136981256

IUPAC3-[C-(4-fluorophenyl)-N-[1-(2-morpholin-2-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-2-hydroxy-1-methylindole-6-carboxylic acid
SMILESCn1c(O)c(/C(=N/c2ccc3c(c2)CCN3C(=O)CC2CNCCO2)c2ccc(F)cc2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C31H29FN4O5/c1-35-26-15-20(31(39)40)4-8-24(26)28(30(35)38)29(18-2-5-21(32)6-3-18)34-22-7-9-25-19(14-22)10-12-36(25)27(37)16-23-17-33-11-13-41-23/h2-9,14-15,23,33,38H,10-13,16-17H2,1H3,(H,39,40)/b34-29+
InChIKeyWXYSVHVMHJZLKI-RIHQVDFKSA-N
MW556.59 g/mol
LogP4.16
Rot. Bonds6

About 3-[C-(4-fluorophenyl)-N-[1-(2-morpholin-2-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-2-hydroxy-1-methylindole-6-carboxylic acid

3-[C-(4-fluorophenyl)-N-[1-(2-morpholin-2-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-2-hydroxy-1-methylindole-6-carboxylic acid (PubChem CID 136981256) has the molecular formula C31H29FN4O5 and a molecular weight of 556.59 g/mol. Its IUPAC name is 3-[C-(4-fluorophenyl)-N-[1-(2-morpholin-2-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-2-hydroxy-1-methylindole-6-carboxylic acid.

Molecular Properties

Compound Name3-[C-(4-fluorophenyl)-N-[1-(2-morpholin-2-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-2-hydroxy-1-methylindole-6-carboxylic acid
PubChem CID136981256
Molecular FormulaC31H29FN4O5
Molecular Weight556.59 g/mol
Exact Mass556.21
IUPAC Name3-[C-(4-fluorophenyl)-N-[1-(2-morpholin-2-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-2-hydroxy-1-methylindole-6-carboxylic acid
SMILESCn1c(O)c(/C(=N/c2ccc3c(c2)CCN3C(=O)CC2CNCCO2)c2ccc(F)cc2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C31H29FN4O5/c1-35-26-15-20(31(39)40)4-8-24(26)28(30(35)38)29(18-2-5-21(32)6-3-18)34-22-7-9-25-19(14-22)10-12-36(25)27(37)16-23-17-33-11-13-41-23/h2-9,14-15,23,33,38H,10-13,16-17H2,1H3,(H,39,40)/b34-29+
InChIKeyWXYSVHVMHJZLKI-RIHQVDFKSA-N
XLogP4.16
TPSA116.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.59
LogP ≤ 54.16
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-morpholin-2-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-2-hydroxy-1-methylindole-6-carboxylic acid?
The IUPAC name of 3-[C-(4-fluorophenyl)-N-[1-(2-morpholin-2-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-2-hydroxy-1-methylindole-6-carboxylic acid (CID 136981256) is 3-[C-(4-fluorophenyl)-N-[1-(2-morpholin-2-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-2-hydroxy-1-methylindole-6-carboxylic acid.
What is the SMILES notation for 3-[C-(4-fluorophenyl)-N-[1-(2-morpholin-2-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-2-hydroxy-1-methylindole-6-carboxylic acid?
The canonical SMILES for 3-[C-(4-fluorophenyl)-N-[1-(2-morpholin-2-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-2-hydroxy-1-methylindole-6-carboxylic acid is Cn1c(O)c(/C(=N/c2ccc3c(c2)CCN3C(=O)CC2CNCCO2)c2ccc(F)cc2)c2ccc(C(=O)O)cc21.
What is the InChIKey of 3-[C-(4-fluorophenyl)-N-[1-(2-morpholin-2-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-2-hydroxy-1-methylindole-6-carboxylic acid?
The InChIKey is WXYSVHVMHJZLKI-RIHQVDFKSA-N. The full InChI is InChI=1S/C31H29FN4O5/c1-35-26-15-20(31(39)40)4-8-24(26)28(30(35)38)29(18-2-5-21(32)6-3-18)34-22-7-9-25-19(14-22)10-12-36(25)27(37)16-23-17-33-11-13-41-23/h2-9,14-15,23,33,38H,10-13,16-17H2,1H3,(H,39,40)/b34-29+.
What are the key properties of 3-[C-(4-fluorophenyl)-N-[1-(2-morpholin-2-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-2-hydroxy-1-methylindole-6-carboxylic acid?
3-[C-(4-fluorophenyl)-N-[1-(2-morpholin-2-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-2-hydroxy-1-methylindole-6-carboxylic acid has a molecular weight of 556.59 g/mol, XLogP of 4.16, 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-morpholin-2-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-2-hydroxy-1-methylindole-6-carboxylic acid is sourced from PubChem (CID 136981256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).