N-[1-[(2,2-dimethyl-1,3-benzodioxol-5-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide

C25H23N3O4S — CID 55727873

About N-[1-[(2,2-dimethyl-1,3-benzodioxol-5-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide

N-[1-[(2,2-dimethyl-1,3-benzodioxol-5-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide (PubChem CID 55727873) has the molecular formula C25H23N3O4S and a molecular weight of 461.54 g/mol. Its IUPAC name is N-[1-[(2,2-dimethyl-1,3-benzodioxol-5-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(2,2-dimethyl-1,3-benzodioxol-5-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide
• PubChem CID: 55727873
• Molecular Formula: C25H23N3O4S
• Molecular Weight: 461.54 g/mol
• Exact Mass: 461.14
• IUPAC Name: N-[1-[(2,2-dimethyl-1,3-benzodioxol-5-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide
• SMILES: CC1(C)Oc2ccc(NC(=O)C(Cc3c[nH]c4ccccc34)NC(=O)c3cccs3)cc2O1
• InChI: InChI=1S/C25H23N3O4S/c1-25(2)31-20-10-9-16(13-21(20)32-25)27-23(29)19(28-24(30)22-8-5-11-33-22)12-15-14-26-18-7-4-3-6-17(15)18/h3-11,13-14,19,26H,12H2,1-2H3,(H,27,29)(H,28,30)
• InChIKey: ZLVATOMGGLNOCJ-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 92.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.54
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2,2-dimethyl-1,3-benzodioxol-5-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide?

The IUPAC name of N-[1-[(2,2-dimethyl-1,3-benzodioxol-5-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide (CID 55727873) is N-[1-[(2,2-dimethyl-1,3-benzodioxol-5-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide.

What is the SMILES notation for N-[1-[(2,2-dimethyl-1,3-benzodioxol-5-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide?

The canonical SMILES for N-[1-[(2,2-dimethyl-1,3-benzodioxol-5-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide is CC1(C)Oc2ccc(NC(=O)C(Cc3c[nH]c4ccccc34)NC(=O)c3cccs3)cc2O1.

What is the InChIKey of N-[1-[(2,2-dimethyl-1,3-benzodioxol-5-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide?

The InChIKey is ZLVATOMGGLNOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4S/c1-25(2)31-20-10-9-16(13-21(20)32-25)27-23(29)19(28-24(30)22-8-5-11-33-22)12-15-14-26-18-7-4-3-6-17(15)18/h3-11,13-14,19,26H,12H2,1-2H3,(H,27,29)(H,28,30).

What are the key properties of N-[1-[(2,2-dimethyl-1,3-benzodioxol-5-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide?

N-[1-[(2,2-dimethyl-1,3-benzodioxol-5-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide has a molecular weight of 461.54 g/mol, XLogP of 4.72, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2,2-dimethyl-1,3-benzodioxol-5-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 55727873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).