2-[[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-7-methylindole-2-carbonyl]-(1-propan-2-ylpiperidin-4-yl)amino]acetic acid

C28H31ClN4O4S — CID 20801168

About 2-[[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-7-methylindole-2-carbonyl]-(1-propan-2-ylpiperidin-4-yl)amino]acetic acid

2-[[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-7-methylindole-2-carbonyl]-(1-propan-2-ylpiperidin-4-yl)amino]acetic acid (PubChem CID 20801168) has the molecular formula C28H31ClN4O4S and a molecular weight of 555.10 g/mol. Its IUPAC name is 2-[[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-7-methylindole-2-carbonyl]-(1-propan-2-ylpiperidin-4-yl)amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-7-methylindole-2-carbonyl]-(1-propan-2-ylpiperidin-4-yl)amino]acetic acid
• PubChem CID: 20801168
• Molecular Formula: C28H31ClN4O4S
• Molecular Weight: 555.10 g/mol
• Exact Mass: 554.18
• IUPAC Name: 2-[[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-7-methylindole-2-carbonyl]-(1-propan-2-ylpiperidin-4-yl)amino]acetic acid
• SMILES: Cc1cccc2cc(C(=O)N(CC(=O)O)C3CCN(C(C)C)CC3)n(Cc3cc(-c4ccc(Cl)s4)on3)c12
• InChI: InChI=1S/C28H31ClN4O4S/c1-17(2)31-11-9-21(10-12-31)32(16-26(34)35)28(36)22-13-19-6-4-5-18(3)27(19)33(22)15-20-14-23(37-30-20)24-7-8-25(29)38-24/h4-8,13-14,17,21H,9-12,15-16H2,1-3H3,(H,34,35)
• InChIKey: MACRKPACIHYBRL-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 91.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.10
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-7-methylindole-2-carbonyl]-(1-propan-2-ylpiperidin-4-yl)amino]acetic acid?

The IUPAC name of 2-[[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-7-methylindole-2-carbonyl]-(1-propan-2-ylpiperidin-4-yl)amino]acetic acid (CID 20801168) is 2-[[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-7-methylindole-2-carbonyl]-(1-propan-2-ylpiperidin-4-yl)amino]acetic acid.

What is the SMILES notation for 2-[[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-7-methylindole-2-carbonyl]-(1-propan-2-ylpiperidin-4-yl)amino]acetic acid?

The canonical SMILES for 2-[[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-7-methylindole-2-carbonyl]-(1-propan-2-ylpiperidin-4-yl)amino]acetic acid is Cc1cccc2cc(C(=O)N(CC(=O)O)C3CCN(C(C)C)CC3)n(Cc3cc(-c4ccc(Cl)s4)on3)c12.

What is the InChIKey of 2-[[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-7-methylindole-2-carbonyl]-(1-propan-2-ylpiperidin-4-yl)amino]acetic acid?

The InChIKey is MACRKPACIHYBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN4O4S/c1-17(2)31-11-9-21(10-12-31)32(16-26(34)35)28(36)22-13-19-6-4-5-18(3)27(19)33(22)15-20-14-23(37-30-20)24-7-8-25(29)38-24/h4-8,13-14,17,21H,9-12,15-16H2,1-3H3,(H,34,35).

What are the key properties of 2-[[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-7-methylindole-2-carbonyl]-(1-propan-2-ylpiperidin-4-yl)amino]acetic acid?

2-[[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-7-methylindole-2-carbonyl]-(1-propan-2-ylpiperidin-4-yl)amino]acetic acid has a molecular weight of 555.10 g/mol, XLogP of 5.77, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-7-methylindole-2-carbonyl]-(1-propan-2-ylpiperidin-4-yl)amino]acetic acid is sourced from PubChem (CID 20801168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).