2-[(3-acetyl-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;bis(2-[(3-methyl-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid)

C113H138N12O18S — CID 163897762

About 2-[(3-acetyl-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;bis(2-[(3-methyl-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid)

2-[(3-acetyl-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;bis(2-[(3-methyl-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid) (PubChem CID 163897762) has the molecular formula C113H138N12O18S and a molecular weight of 1984.48 g/mol. Its IUPAC name is 2-[(3-acetyl-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;bis(2-[(3-methyl-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid).

Molecular Properties

• Compound Name: 2-[(3-acetyl-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;bis(2-[(3-methyl-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid)
• PubChem CID: 163897762
• Molecular Formula: C113H138N12O18S
• Molecular Weight: 1984.48 g/mol
• Exact Mass: 1983.00
• IUPAC Name: 2-[(3-acetyl-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;bis(2-[(3-methyl-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid)
• SMILES: C=S(=O)=C1C(C(=O)NC(Cc2ccc(OCCCCC3CCNCC3)cc2)C(=O)O)=Nc2ccccc21.CC(=O)C1C(C(=O)NC(Cc2ccc(OCCCCC3CCNCC3)cc2)C(=O)O)=Nc2ccccc21.Cc1c(C(=O)NC(Cc2ccc(OCCCCC3CCNCC3)cc2)C(=O)O)[nH]c2ccccc12.Cc1c(C(=O)NC(Cc2ccc(OCCCCC3CCNCC3)cc2)C(=O)O)[nH]c2ccccc12
• InChI: InChI=1S/C29H35N3O5.C28H33N3O5S.2C28H35N3O4/c1-19(33)26-23-7-2-3-8-24(23)31-27(26)28(34)32-25(29(35)36)18-21-9-11-22(12-10-21)37-17-5-4-6-20-13-15-30-16-14-20;1-37(35)26-22-7-2-3-8-23(22)30-25(26)27(32)31-24(28(33)34)18-20-9-11-21(12-10-20)36-17-5-4-6-19-13-15-29-16-14-19;2*1-19-23-7-2-3-8-24(23)30-26(19)27(32)31-25(28(33)34)18-21-9-11-22(12-10-21)35-17-5-4-6-20-13-15-29-16-14-20/h2-3,7-12,20,25-26,30H,4-6,13-18H2,1H3,(H,32,34)(H,35,36);2-3,7-12,19,24,29H,1,4-6,13-18H2,(H,31,32)(H,33,34);2*2-3,7-12,20,25,29-30H,4-6,13-18H2,1H3,(H,31,32)(H,33,34)
• InChIKey: QHDZHURWJKHVEL-UHFFFAOYSA-N
• XLogP: 15.54
• TPSA: 441.08 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 20
• Rotatable Bonds: 45
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1984.48
LogP ≤ 5	15.54
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3-acetyl-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;bis(2-[(3-methyl-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid)?

The IUPAC name of 2-[(3-acetyl-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;bis(2-[(3-methyl-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid) (CID 163897762) is 2-[(3-acetyl-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;bis(2-[(3-methyl-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid).

What is the SMILES notation for 2-[(3-acetyl-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;bis(2-[(3-methyl-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid)?

The canonical SMILES for 2-[(3-acetyl-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;bis(2-[(3-methyl-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid) is C=S(=O)=C1C(C(=O)NC(Cc2ccc(OCCCCC3CCNCC3)cc2)C(=O)O)=Nc2ccccc21.CC(=O)C1C(C(=O)NC(Cc2ccc(OCCCCC3CCNCC3)cc2)C(=O)O)=Nc2ccccc21.Cc1c(C(=O)NC(Cc2ccc(OCCCCC3CCNCC3)cc2)C(=O)O)[nH]c2ccccc12.Cc1c(C(=O)NC(Cc2ccc(OCCCCC3CCNCC3)cc2)C(=O)O)[nH]c2ccccc12.

What is the InChIKey of 2-[(3-acetyl-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;bis(2-[(3-methyl-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid)?

The InChIKey is QHDZHURWJKHVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O5.C28H33N3O5S.2C28H35N3O4/c1-19(33)26-23-7-2-3-8-24(23)31-27(26)28(34)32-25(29(35)36)18-21-9-11-22(12-10-21)37-17-5-4-6-20-13-15-30-16-14-20;1-37(35)26-22-7-2-3-8-23(22)30-25(26)27(32)31-24(28(33)34)18-20-9-11-21(12-10-20)36-17-5-4-6-19-13-15-29-16-14-19;2*1-19-23-7-2-3-8-24(23)30-26(19)27(32)31-25(28(33)34)18-21-9-11-22(12-10-21)35-17-5-4-6-20-13-15-29-16-14-20/h2-3,7-12,20,25-26,30H,4-6,13-18H2,1H3,(H,32,34)(H,35,36);2-3,7-12,19,24,29H,1,4-6,13-18H2,(H,31,32)(H,33,34);2*2-3,7-12,20,25,29-30H,4-6,13-18H2,1H3,(H,31,32)(H,33,34).

What are the key properties of 2-[(3-acetyl-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;bis(2-[(3-methyl-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid)?

2-[(3-acetyl-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;bis(2-[(3-methyl-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid) has a molecular weight of 1984.48 g/mol, XLogP of 15.54, 45 rotatable bonds, 14 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-acetyl-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;bis(2-[(3-methyl-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid) is sourced from PubChem (CID 163897762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).