4-[2-[[(2R)-2,5-diaminopentyl]carbamoyl]-6-(4-fluorophenyl)-1H-indol-3-yl]benzoic acid

C27H27FN4O3 — CID 137385206

IUPAC4-[2-[[(2R)-2,5-diaminopentyl]carbamoyl]-6-(4-fluorophenyl)-1H-indol-3-yl]benzoic acid
SMILESNCCC[C@@H](N)CNC(=O)c1[nH]c2cc(-c3ccc(F)cc3)ccc2c1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C27H27FN4O3/c28-20-10-7-16(8-11-20)19-9-12-22-23(14-19)32-25(26(33)31-15-21(30)2-1-13-29)24(22)17-3-5-18(6-4-17)27(34)35/h3-12,14,21,32H,1-2,13,15,29-30H2,(H,31,33)(H,34,35)/t21-/m1/s1
InChIKeyFVQNKQCFVRFMSU-OAQYLSRUSA-N
MW474.54 g/mol
LogP4.14
Rot. Bonds9

About 4-[2-[[(2R)-2,5-diaminopentyl]carbamoyl]-6-(4-fluorophenyl)-1H-indol-3-yl]benzoic acid

4-[2-[[(2R)-2,5-diaminopentyl]carbamoyl]-6-(4-fluorophenyl)-1H-indol-3-yl]benzoic acid (PubChem CID 137385206) has the molecular formula C27H27FN4O3 and a molecular weight of 474.54 g/mol. Its IUPAC name is 4-[2-[[(2R)-2,5-diaminopentyl]carbamoyl]-6-(4-fluorophenyl)-1H-indol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-[[(2R)-2,5-diaminopentyl]carbamoyl]-6-(4-fluorophenyl)-1H-indol-3-yl]benzoic acid
PubChem CID137385206
Molecular FormulaC27H27FN4O3
Molecular Weight474.54 g/mol
Exact Mass474.21
IUPAC Name4-[2-[[(2R)-2,5-diaminopentyl]carbamoyl]-6-(4-fluorophenyl)-1H-indol-3-yl]benzoic acid
SMILESNCCC[C@@H](N)CNC(=O)c1[nH]c2cc(-c3ccc(F)cc3)ccc2c1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C27H27FN4O3/c28-20-10-7-16(8-11-20)19-9-12-22-23(14-19)32-25(26(33)31-15-21(30)2-1-13-29)24(22)17-3-5-18(6-4-17)27(34)35/h3-12,14,21,32H,1-2,13,15,29-30H2,(H,31,33)(H,34,35)/t21-/m1/s1
InChIKeyFVQNKQCFVRFMSU-OAQYLSRUSA-N
XLogP4.14
TPSA134.23 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 54.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(2R)-2,5-diaminopentyl]carbamoyl]-6-(4-fluorophenyl)-1H-indol-3-yl]benzoic acid?
The IUPAC name of 4-[2-[[(2R)-2,5-diaminopentyl]carbamoyl]-6-(4-fluorophenyl)-1H-indol-3-yl]benzoic acid (CID 137385206) is 4-[2-[[(2R)-2,5-diaminopentyl]carbamoyl]-6-(4-fluorophenyl)-1H-indol-3-yl]benzoic acid.
What is the SMILES notation for 4-[2-[[(2R)-2,5-diaminopentyl]carbamoyl]-6-(4-fluorophenyl)-1H-indol-3-yl]benzoic acid?
The canonical SMILES for 4-[2-[[(2R)-2,5-diaminopentyl]carbamoyl]-6-(4-fluorophenyl)-1H-indol-3-yl]benzoic acid is NCCC[C@@H](N)CNC(=O)c1[nH]c2cc(-c3ccc(F)cc3)ccc2c1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[[(2R)-2,5-diaminopentyl]carbamoyl]-6-(4-fluorophenyl)-1H-indol-3-yl]benzoic acid?
The InChIKey is FVQNKQCFVRFMSU-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H27FN4O3/c28-20-10-7-16(8-11-20)19-9-12-22-23(14-19)32-25(26(33)31-15-21(30)2-1-13-29)24(22)17-3-5-18(6-4-17)27(34)35/h3-12,14,21,32H,1-2,13,15,29-30H2,(H,31,33)(H,34,35)/t21-/m1/s1.
What are the key properties of 4-[2-[[(2R)-2,5-diaminopentyl]carbamoyl]-6-(4-fluorophenyl)-1H-indol-3-yl]benzoic acid?
4-[2-[[(2R)-2,5-diaminopentyl]carbamoyl]-6-(4-fluorophenyl)-1H-indol-3-yl]benzoic acid has a molecular weight of 474.54 g/mol, XLogP of 4.14, 9 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(2R)-2,5-diaminopentyl]carbamoyl]-6-(4-fluorophenyl)-1H-indol-3-yl]benzoic acid is sourced from PubChem (CID 137385206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).