1-[2-carboxy-6-[4-(4-fluorophenoxy)phenyl]-4-pyridinyl]indole-6-carboxylic acid

C27H17FN2O5 — CID 66806410

IUPAC1-[2-carboxy-6-[4-(4-fluorophenoxy)phenyl]-4-pyridinyl]indole-6-carboxylic acid
SMILESO=C(O)c1ccc2ccn(-c3cc(C(=O)O)nc(-c4ccc(Oc5ccc(F)cc5)cc4)c3)c2c1
InChIInChI=1S/C27H17FN2O5/c28-19-5-9-22(10-6-19)35-21-7-3-16(4-8-21)23-14-20(15-24(29-23)27(33)34)30-12-11-17-1-2-18(26(31)32)13-25(17)30/h1-15H,(H,31,32)(H,33,34)
InChIKeyBSYXLSATVBXDBS-UHFFFAOYSA-N
MW468.44 g/mol
LogP6.02
Rot. Bonds6

About 1-[2-carboxy-6-[4-(4-fluorophenoxy)phenyl]-4-pyridinyl]indole-6-carboxylic acid

1-[2-carboxy-6-[4-(4-fluorophenoxy)phenyl]-4-pyridinyl]indole-6-carboxylic acid (PubChem CID 66806410) has the molecular formula C27H17FN2O5 and a molecular weight of 468.44 g/mol. Its IUPAC name is 1-[2-carboxy-6-[4-(4-fluorophenoxy)phenyl]-4-pyridinyl]indole-6-carboxylic acid.

Molecular Properties

Compound Name1-[2-carboxy-6-[4-(4-fluorophenoxy)phenyl]-4-pyridinyl]indole-6-carboxylic acid
PubChem CID66806410
Molecular FormulaC27H17FN2O5
Molecular Weight468.44 g/mol
Exact Mass468.11
IUPAC Name1-[2-carboxy-6-[4-(4-fluorophenoxy)phenyl]-4-pyridinyl]indole-6-carboxylic acid
SMILESO=C(O)c1ccc2ccn(-c3cc(C(=O)O)nc(-c4ccc(Oc5ccc(F)cc5)cc4)c3)c2c1
InChIInChI=1S/C27H17FN2O5/c28-19-5-9-22(10-6-19)35-21-7-3-16(4-8-21)23-14-20(15-24(29-23)27(33)34)30-12-11-17-1-2-18(26(31)32)13-25(17)30/h1-15H,(H,31,32)(H,33,34)
InChIKeyBSYXLSATVBXDBS-UHFFFAOYSA-N
XLogP6.02
TPSA101.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.44
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-carboxy-6-[4-(4-fluorophenoxy)phenyl]-4-pyridinyl]indole-6-carboxylic acid?
The IUPAC name of 1-[2-carboxy-6-[4-(4-fluorophenoxy)phenyl]-4-pyridinyl]indole-6-carboxylic acid (CID 66806410) is 1-[2-carboxy-6-[4-(4-fluorophenoxy)phenyl]-4-pyridinyl]indole-6-carboxylic acid.
What is the SMILES notation for 1-[2-carboxy-6-[4-(4-fluorophenoxy)phenyl]-4-pyridinyl]indole-6-carboxylic acid?
The canonical SMILES for 1-[2-carboxy-6-[4-(4-fluorophenoxy)phenyl]-4-pyridinyl]indole-6-carboxylic acid is O=C(O)c1ccc2ccn(-c3cc(C(=O)O)nc(-c4ccc(Oc5ccc(F)cc5)cc4)c3)c2c1.
What is the InChIKey of 1-[2-carboxy-6-[4-(4-fluorophenoxy)phenyl]-4-pyridinyl]indole-6-carboxylic acid?
The InChIKey is BSYXLSATVBXDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17FN2O5/c28-19-5-9-22(10-6-19)35-21-7-3-16(4-8-21)23-14-20(15-24(29-23)27(33)34)30-12-11-17-1-2-18(26(31)32)13-25(17)30/h1-15H,(H,31,32)(H,33,34).
What are the key properties of 1-[2-carboxy-6-[4-(4-fluorophenoxy)phenyl]-4-pyridinyl]indole-6-carboxylic acid?
1-[2-carboxy-6-[4-(4-fluorophenoxy)phenyl]-4-pyridinyl]indole-6-carboxylic acid has a molecular weight of 468.44 g/mol, XLogP of 6.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-carboxy-6-[4-(4-fluorophenoxy)phenyl]-4-pyridinyl]indole-6-carboxylic acid is sourced from PubChem (CID 66806410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).