2-[(3-acetyl-1H-indole-2-carbonyl)amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoic acid;bis(3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid)

C121H136N8O26 — CID 163832618

About 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoic acid;bis(3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid)

2-[(3-acetyl-1H-indole-2-carbonyl)amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoic acid;bis(3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid) (PubChem CID 163832618) has the molecular formula C121H136N8O26 and a molecular weight of 2118.45 g/mol. Its IUPAC name is 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoic acid;bis(3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid).

Molecular Properties

• Compound Name: 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoic acid;bis(3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid)
• PubChem CID: 163832618
• Molecular Formula: C121H136N8O26
• Molecular Weight: 2118.45 g/mol
• Exact Mass: 2116.96
• IUPAC Name: 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoic acid;bis(3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid)
• SMILES: CCOCC1=CC(OC)=C(c2ccc(CC(NC(=O)c3[nH]c4ccccc4c3C(C)=O)C(=O)O)cc2)C(OC)C1.CCOCC1=CC(OC)=C(c2ccc(CC(NC(=O)c3[nH]c4ccccc4c3C)C(=O)O)cc2)C(OC)C1.CCOCC1=CC(OC)=C(c2ccc(CC(NC(=O)c3[nH]c4ccccc4c3C)C(=O)O)cc2)C(OC)C1.CCOCC1=CC(OC)=C(c2ccc(CC(NC(=O)c3[nH]c4ccccc4c3CO)C(=O)O)cc2)C(OC)C1
• InChI: InChI=1S/C31H34N2O7.C30H34N2O7.2C30H34N2O6/c1-5-40-17-20-15-25(38-3)28(26(16-20)39-4)21-12-10-19(11-13-21)14-24(31(36)37)33-30(35)29-27(18(2)34)22-8-6-7-9-23(22)32-29;1-4-39-17-19-14-25(37-2)27(26(15-19)38-3)20-11-9-18(10-12-20)13-24(30(35)36)32-29(34)28-22(16-33)21-7-5-6-8-23(21)31-28;2*1-5-38-17-20-15-25(36-3)27(26(16-20)37-4)21-12-10-19(11-13-21)14-24(30(34)35)32-29(33)28-18(2)22-8-6-7-9-23(22)31-28/h6-13,15,24,26,32H,5,14,16-17H2,1-4H3,(H,33,35)(H,36,37);5-12,14,24,26,31,33H,4,13,15-17H2,1-3H3,(H,32,34)(H,35,36);2*6-13,15,24,26,31H,5,14,16-17H2,1-4H3,(H,32,33)(H,34,35)
• InChIKey: OEYWIGHEQVIPJX-UHFFFAOYSA-N
• XLogP: 17.64
• TPSA: 476.82 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 22
• Rotatable Bonds: 46
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2118.45
LogP ≤ 5	17.64
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoic acid;bis(3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid)?

The IUPAC name of 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoic acid;bis(3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid) (CID 163832618) is 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoic acid;bis(3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid).

What is the SMILES notation for 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoic acid;bis(3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid)?

The canonical SMILES for 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoic acid;bis(3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid) is CCOCC1=CC(OC)=C(c2ccc(CC(NC(=O)c3[nH]c4ccccc4c3C(C)=O)C(=O)O)cc2)C(OC)C1.CCOCC1=CC(OC)=C(c2ccc(CC(NC(=O)c3[nH]c4ccccc4c3C)C(=O)O)cc2)C(OC)C1.CCOCC1=CC(OC)=C(c2ccc(CC(NC(=O)c3[nH]c4ccccc4c3C)C(=O)O)cc2)C(OC)C1.CCOCC1=CC(OC)=C(c2ccc(CC(NC(=O)c3[nH]c4ccccc4c3CO)C(=O)O)cc2)C(OC)C1.

What is the InChIKey of 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoic acid;bis(3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid)?

The InChIKey is OEYWIGHEQVIPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O7.C30H34N2O7.2C30H34N2O6/c1-5-40-17-20-15-25(38-3)28(26(16-20)39-4)21-12-10-19(11-13-21)14-24(31(36)37)33-30(35)29-27(18(2)34)22-8-6-7-9-23(22)32-29;1-4-39-17-19-14-25(37-2)27(26(15-19)38-3)20-11-9-18(10-12-20)13-24(30(35)36)32-29(34)28-22(16-33)21-7-5-6-8-23(21)31-28;2*1-5-38-17-20-15-25(36-3)27(26(16-20)37-4)21-12-10-19(11-13-21)14-24(30(34)35)32-29(33)28-18(2)22-8-6-7-9-23(22)31-28/h6-13,15,24,26,32H,5,14,16-17H2,1-4H3,(H,33,35)(H,36,37);5-12,14,24,26,31,33H,4,13,15-17H2,1-3H3,(H,32,34)(H,35,36);2*6-13,15,24,26,31H,5,14,16-17H2,1-4H3,(H,32,33)(H,34,35).

What are the key properties of 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoic acid;bis(3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid)?

2-[(3-acetyl-1H-indole-2-carbonyl)amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoic acid;bis(3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid) has a molecular weight of 2118.45 g/mol, XLogP of 17.64, 46 rotatable bonds, 13 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoic acid;bis(3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid) is sourced from PubChem (CID 163832618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).