1-benzyl-6-(morpholine-4-carbonyl)-N-(1,3-thiazol-2-yl)indole-3-carboxamide;1H-indole-6-carboxylic acid

C33H29N5O5S — CID 87418857

IUPAC1-benzyl-6-(morpholine-4-carbonyl)-N-(1,3-thiazol-2-yl)indole-3-carboxamide;1H-indole-6-carboxylic acid
SMILESO=C(Nc1nccs1)c1cn(Cc2ccccc2)c2cc(C(=O)N3CCOCC3)ccc12.O=C(O)c1ccc2cc[nH]c2c1
InChIInChI=1S/C24H22N4O3S.C9H7NO2/c29-22(26-24-25-8-13-32-24)20-16-28(15-17-4-2-1-3-5-17)21-14-18(6-7-19(20)21)23(30)27-9-11-31-12-10-27;11-9(12)7-2-1-6-3-4-10-8(6)5-7/h1-8,13-14,16H,9-12,15H2,(H,25,26,29);1-5,10H,(H,11,12)
InChIKeyZDGGEZHETFOHEF-UHFFFAOYSA-N
MW607.69 g/mol
LogP5.74
Rot. Bonds6

About 1-benzyl-6-(morpholine-4-carbonyl)-N-(1,3-thiazol-2-yl)indole-3-carboxamide;1H-indole-6-carboxylic acid

1-benzyl-6-(morpholine-4-carbonyl)-N-(1,3-thiazol-2-yl)indole-3-carboxamide;1H-indole-6-carboxylic acid (PubChem CID 87418857) has the molecular formula C33H29N5O5S and a molecular weight of 607.69 g/mol. Its IUPAC name is 1-benzyl-6-(morpholine-4-carbonyl)-N-(1,3-thiazol-2-yl)indole-3-carboxamide;1H-indole-6-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-6-(morpholine-4-carbonyl)-N-(1,3-thiazol-2-yl)indole-3-carboxamide;1H-indole-6-carboxylic acid
PubChem CID87418857
Molecular FormulaC33H29N5O5S
Molecular Weight607.69 g/mol
Exact Mass607.19
IUPAC Name1-benzyl-6-(morpholine-4-carbonyl)-N-(1,3-thiazol-2-yl)indole-3-carboxamide;1H-indole-6-carboxylic acid
SMILESO=C(Nc1nccs1)c1cn(Cc2ccccc2)c2cc(C(=O)N3CCOCC3)ccc12.O=C(O)c1ccc2cc[nH]c2c1
InChIInChI=1S/C24H22N4O3S.C9H7NO2/c29-22(26-24-25-8-13-32-24)20-16-28(15-17-4-2-1-3-5-17)21-14-18(6-7-19(20)21)23(30)27-9-11-31-12-10-27;11-9(12)7-2-1-6-3-4-10-8(6)5-7/h1-8,13-14,16H,9-12,15H2,(H,25,26,29);1-5,10H,(H,11,12)
InChIKeyZDGGEZHETFOHEF-UHFFFAOYSA-N
XLogP5.74
TPSA129.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.69
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-6-(morpholine-4-carbonyl)-N-(1,3-thiazol-2-yl)indole-3-carboxamide;1H-indole-6-carboxylic acid?
The IUPAC name of 1-benzyl-6-(morpholine-4-carbonyl)-N-(1,3-thiazol-2-yl)indole-3-carboxamide;1H-indole-6-carboxylic acid (CID 87418857) is 1-benzyl-6-(morpholine-4-carbonyl)-N-(1,3-thiazol-2-yl)indole-3-carboxamide;1H-indole-6-carboxylic acid.
What is the SMILES notation for 1-benzyl-6-(morpholine-4-carbonyl)-N-(1,3-thiazol-2-yl)indole-3-carboxamide;1H-indole-6-carboxylic acid?
The canonical SMILES for 1-benzyl-6-(morpholine-4-carbonyl)-N-(1,3-thiazol-2-yl)indole-3-carboxamide;1H-indole-6-carboxylic acid is O=C(Nc1nccs1)c1cn(Cc2ccccc2)c2cc(C(=O)N3CCOCC3)ccc12.O=C(O)c1ccc2cc[nH]c2c1.
What is the InChIKey of 1-benzyl-6-(morpholine-4-carbonyl)-N-(1,3-thiazol-2-yl)indole-3-carboxamide;1H-indole-6-carboxylic acid?
The InChIKey is ZDGGEZHETFOHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3S.C9H7NO2/c29-22(26-24-25-8-13-32-24)20-16-28(15-17-4-2-1-3-5-17)21-14-18(6-7-19(20)21)23(30)27-9-11-31-12-10-27;11-9(12)7-2-1-6-3-4-10-8(6)5-7/h1-8,13-14,16H,9-12,15H2,(H,25,26,29);1-5,10H,(H,11,12).
What are the key properties of 1-benzyl-6-(morpholine-4-carbonyl)-N-(1,3-thiazol-2-yl)indole-3-carboxamide;1H-indole-6-carboxylic acid?
1-benzyl-6-(morpholine-4-carbonyl)-N-(1,3-thiazol-2-yl)indole-3-carboxamide;1H-indole-6-carboxylic acid has a molecular weight of 607.69 g/mol, XLogP of 5.74, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-6-(morpholine-4-carbonyl)-N-(1,3-thiazol-2-yl)indole-3-carboxamide;1H-indole-6-carboxylic acid is sourced from PubChem (CID 87418857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).