4-[5-[5,7,8-tris(methylamino)-2H-chromen-3-yl]-1H-pyrrol-2-yl]benzoic acid

C23H24N4O3 — CID 174398021

IUPAC4-[5-[5,7,8-tris(methylamino)-2H-chromen-3-yl]-1H-pyrrol-2-yl]benzoic acid
SMILESCNc1cc(NC)c(NC)c2c1C=C(c1ccc(-c3ccc(C(=O)O)cc3)[nH]1)CO2
InChIInChI=1S/C23H24N4O3/c1-24-19-11-20(25-2)21(26-3)22-16(19)10-15(12-30-22)18-9-8-17(27-18)13-4-6-14(7-5-13)23(28)29/h4-11,24-27H,12H2,1-3H3,(H,28,29)
InChIKeyRLZFPVVDEZWQDJ-UHFFFAOYSA-N
MW404.47 g/mol
LogP4.44
Rot. Bonds6

About 4-[5-[5,7,8-tris(methylamino)-2H-chromen-3-yl]-1H-pyrrol-2-yl]benzoic acid

4-[5-[5,7,8-tris(methylamino)-2H-chromen-3-yl]-1H-pyrrol-2-yl]benzoic acid (PubChem CID 174398021) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is 4-[5-[5,7,8-tris(methylamino)-2H-chromen-3-yl]-1H-pyrrol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[5,7,8-tris(methylamino)-2H-chromen-3-yl]-1H-pyrrol-2-yl]benzoic acid
PubChem CID174398021
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC Name4-[5-[5,7,8-tris(methylamino)-2H-chromen-3-yl]-1H-pyrrol-2-yl]benzoic acid
SMILESCNc1cc(NC)c(NC)c2c1C=C(c1ccc(-c3ccc(C(=O)O)cc3)[nH]1)CO2
InChIInChI=1S/C23H24N4O3/c1-24-19-11-20(25-2)21(26-3)22-16(19)10-15(12-30-22)18-9-8-17(27-18)13-4-6-14(7-5-13)23(28)29/h4-11,24-27H,12H2,1-3H3,(H,28,29)
InChIKeyRLZFPVVDEZWQDJ-UHFFFAOYSA-N
XLogP4.44
TPSA98.41 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 54.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[5,7,8-tris(methylamino)-2H-chromen-3-yl]-1H-pyrrol-2-yl]benzoic acid?
The IUPAC name of 4-[5-[5,7,8-tris(methylamino)-2H-chromen-3-yl]-1H-pyrrol-2-yl]benzoic acid (CID 174398021) is 4-[5-[5,7,8-tris(methylamino)-2H-chromen-3-yl]-1H-pyrrol-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-[5,7,8-tris(methylamino)-2H-chromen-3-yl]-1H-pyrrol-2-yl]benzoic acid?
The canonical SMILES for 4-[5-[5,7,8-tris(methylamino)-2H-chromen-3-yl]-1H-pyrrol-2-yl]benzoic acid is CNc1cc(NC)c(NC)c2c1C=C(c1ccc(-c3ccc(C(=O)O)cc3)[nH]1)CO2.
What is the InChIKey of 4-[5-[5,7,8-tris(methylamino)-2H-chromen-3-yl]-1H-pyrrol-2-yl]benzoic acid?
The InChIKey is RLZFPVVDEZWQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3/c1-24-19-11-20(25-2)21(26-3)22-16(19)10-15(12-30-22)18-9-8-17(27-18)13-4-6-14(7-5-13)23(28)29/h4-11,24-27H,12H2,1-3H3,(H,28,29).
What are the key properties of 4-[5-[5,7,8-tris(methylamino)-2H-chromen-3-yl]-1H-pyrrol-2-yl]benzoic acid?
4-[5-[5,7,8-tris(methylamino)-2H-chromen-3-yl]-1H-pyrrol-2-yl]benzoic acid has a molecular weight of 404.47 g/mol, XLogP of 4.44, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[5,7,8-tris(methylamino)-2H-chromen-3-yl]-1H-pyrrol-2-yl]benzoic acid is sourced from PubChem (CID 174398021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).