7-(dibenzylamino)-2-[2-methoxy-4-(1,3-thiazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid

C32H26N4O3S — CID 146634930

IUPAC7-(dibenzylamino)-2-[2-methoxy-4-(1,3-thiazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid
SMILESCOc1cc(-c2nccs2)ccc1-c1cc2c(C(=O)O)cnc(N(Cc3ccccc3)Cc3ccccc3)c2[nH]1
InChIInChI=1S/C32H26N4O3S/c1-39-28-16-23(31-33-14-15-40-31)12-13-24(28)27-17-25-26(32(37)38)18-34-30(29(25)35-27)36(19-21-8-4-2-5-9-21)20-22-10-6-3-7-11-22/h2-18,35H,19-20H2,1H3,(H,37,38)
InChIKeyICRAMQHLTLNRLA-UHFFFAOYSA-N
MW546.65 g/mol
LogP7.27
Rot. Bonds9

About 7-(dibenzylamino)-2-[2-methoxy-4-(1,3-thiazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid

7-(dibenzylamino)-2-[2-methoxy-4-(1,3-thiazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid (PubChem CID 146634930) has the molecular formula C32H26N4O3S and a molecular weight of 546.65 g/mol. Its IUPAC name is 7-(dibenzylamino)-2-[2-methoxy-4-(1,3-thiazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name7-(dibenzylamino)-2-[2-methoxy-4-(1,3-thiazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid
PubChem CID146634930
Molecular FormulaC32H26N4O3S
Molecular Weight546.65 g/mol
Exact Mass546.17
IUPAC Name7-(dibenzylamino)-2-[2-methoxy-4-(1,3-thiazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid
SMILESCOc1cc(-c2nccs2)ccc1-c1cc2c(C(=O)O)cnc(N(Cc3ccccc3)Cc3ccccc3)c2[nH]1
InChIInChI=1S/C32H26N4O3S/c1-39-28-16-23(31-33-14-15-40-31)12-13-24(28)27-17-25-26(32(37)38)18-34-30(29(25)35-27)36(19-21-8-4-2-5-9-21)20-22-10-6-3-7-11-22/h2-18,35H,19-20H2,1H3,(H,37,38)
InChIKeyICRAMQHLTLNRLA-UHFFFAOYSA-N
XLogP7.27
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.65
LogP ≤ 57.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(dibenzylamino)-2-[2-methoxy-4-(1,3-thiazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid?
The IUPAC name of 7-(dibenzylamino)-2-[2-methoxy-4-(1,3-thiazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid (CID 146634930) is 7-(dibenzylamino)-2-[2-methoxy-4-(1,3-thiazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid.
What is the SMILES notation for 7-(dibenzylamino)-2-[2-methoxy-4-(1,3-thiazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid?
The canonical SMILES for 7-(dibenzylamino)-2-[2-methoxy-4-(1,3-thiazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid is COc1cc(-c2nccs2)ccc1-c1cc2c(C(=O)O)cnc(N(Cc3ccccc3)Cc3ccccc3)c2[nH]1.
What is the InChIKey of 7-(dibenzylamino)-2-[2-methoxy-4-(1,3-thiazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid?
The InChIKey is ICRAMQHLTLNRLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N4O3S/c1-39-28-16-23(31-33-14-15-40-31)12-13-24(28)27-17-25-26(32(37)38)18-34-30(29(25)35-27)36(19-21-8-4-2-5-9-21)20-22-10-6-3-7-11-22/h2-18,35H,19-20H2,1H3,(H,37,38).
What are the key properties of 7-(dibenzylamino)-2-[2-methoxy-4-(1,3-thiazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid?
7-(dibenzylamino)-2-[2-methoxy-4-(1,3-thiazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid has a molecular weight of 546.65 g/mol, XLogP of 7.27, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(dibenzylamino)-2-[2-methoxy-4-(1,3-thiazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid is sourced from PubChem (CID 146634930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).