5-[1-[[1-(quinolin-2-ylmethyl)indole-7-carbonyl]amino]ethyl]thiophene-2-carboxylic acid

C26H21N3O3S — CID 58306611

IUPAC5-[1-[[1-(quinolin-2-ylmethyl)indole-7-carbonyl]amino]ethyl]thiophene-2-carboxylic acid
SMILESCC(NC(=O)c1cccc2ccn(Cc3ccc4ccccc4n3)c12)c1ccc(C(=O)O)s1
InChIInChI=1S/C26H21N3O3S/c1-16(22-11-12-23(33-22)26(31)32)27-25(30)20-7-4-6-18-13-14-29(24(18)20)15-19-10-9-17-5-2-3-8-21(17)28-19/h2-14,16H,15H2,1H3,(H,27,30)(H,31,32)
InChIKeyRJZBGHSILVRZKN-UHFFFAOYSA-N
MW455.54 g/mol
LogP5.49
Rot. Bonds6

About 5-[1-[[1-(quinolin-2-ylmethyl)indole-7-carbonyl]amino]ethyl]thiophene-2-carboxylic acid

5-[1-[[1-(quinolin-2-ylmethyl)indole-7-carbonyl]amino]ethyl]thiophene-2-carboxylic acid (PubChem CID 58306611) has the molecular formula C26H21N3O3S and a molecular weight of 455.54 g/mol. Its IUPAC name is 5-[1-[[1-(quinolin-2-ylmethyl)indole-7-carbonyl]amino]ethyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[1-[[1-(quinolin-2-ylmethyl)indole-7-carbonyl]amino]ethyl]thiophene-2-carboxylic acid
PubChem CID58306611
Molecular FormulaC26H21N3O3S
Molecular Weight455.54 g/mol
Exact Mass455.13
IUPAC Name5-[1-[[1-(quinolin-2-ylmethyl)indole-7-carbonyl]amino]ethyl]thiophene-2-carboxylic acid
SMILESCC(NC(=O)c1cccc2ccn(Cc3ccc4ccccc4n3)c12)c1ccc(C(=O)O)s1
InChIInChI=1S/C26H21N3O3S/c1-16(22-11-12-23(33-22)26(31)32)27-25(30)20-7-4-6-18-13-14-29(24(18)20)15-19-10-9-17-5-2-3-8-21(17)28-19/h2-14,16H,15H2,1H3,(H,27,30)(H,31,32)
InChIKeyRJZBGHSILVRZKN-UHFFFAOYSA-N
XLogP5.49
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.54
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[[1-(quinolin-2-ylmethyl)indole-7-carbonyl]amino]ethyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[1-[[1-(quinolin-2-ylmethyl)indole-7-carbonyl]amino]ethyl]thiophene-2-carboxylic acid (CID 58306611) is 5-[1-[[1-(quinolin-2-ylmethyl)indole-7-carbonyl]amino]ethyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[1-[[1-(quinolin-2-ylmethyl)indole-7-carbonyl]amino]ethyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[1-[[1-(quinolin-2-ylmethyl)indole-7-carbonyl]amino]ethyl]thiophene-2-carboxylic acid is CC(NC(=O)c1cccc2ccn(Cc3ccc4ccccc4n3)c12)c1ccc(C(=O)O)s1.
What is the InChIKey of 5-[1-[[1-(quinolin-2-ylmethyl)indole-7-carbonyl]amino]ethyl]thiophene-2-carboxylic acid?
The InChIKey is RJZBGHSILVRZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O3S/c1-16(22-11-12-23(33-22)26(31)32)27-25(30)20-7-4-6-18-13-14-29(24(18)20)15-19-10-9-17-5-2-3-8-21(17)28-19/h2-14,16H,15H2,1H3,(H,27,30)(H,31,32).
What are the key properties of 5-[1-[[1-(quinolin-2-ylmethyl)indole-7-carbonyl]amino]ethyl]thiophene-2-carboxylic acid?
5-[1-[[1-(quinolin-2-ylmethyl)indole-7-carbonyl]amino]ethyl]thiophene-2-carboxylic acid has a molecular weight of 455.54 g/mol, XLogP of 5.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[[1-(quinolin-2-ylmethyl)indole-7-carbonyl]amino]ethyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 58306611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).