2-[(3-methylidene-1,2-dihydroindole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;tris(2-[(3-methyl-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid)

C112H140N12O16 — CID 163779330

About 2-[(3-methylidene-1,2-dihydroindole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;tris(2-[(3-methyl-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid)

2-[(3-methylidene-1,2-dihydroindole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;tris(2-[(3-methyl-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid) (PubChem CID 163779330) has the molecular formula C112H140N12O16 and a molecular weight of 1910.42 g/mol. Its IUPAC name is 2-[(3-methylidene-1,2-dihydroindole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;tris(2-[(3-methyl-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid).

Molecular Properties

• Compound Name: 2-[(3-methylidene-1,2-dihydroindole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;tris(2-[(3-methyl-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid)
• PubChem CID: 163779330
• Molecular Formula: C112H140N12O16
• Molecular Weight: 1910.42 g/mol
• Exact Mass: 1909.05
• IUPAC Name: 2-[(3-methylidene-1,2-dihydroindole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;tris(2-[(3-methyl-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid)
• SMILES: C=C1c2ccccc2NC1C(=O)NC(Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O.Cc1c(C(=O)NC(Cc2ccc(OCCCCC3CCNCC3)cc2)C(=O)O)[nH]c2ccccc12.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/4C28H35N3O4/c4*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/h3*2-3,7-12,20,25,29-30H,4-6,13-18H2,1H3,(H,31,32)(H,33,34);2-3,7-12,20,25-26,29-30H,1,4-6,13-18H2,(H,31,32)(H,33,34)
• InChIKey: MNGWSEHUFCEECZ-UHFFFAOYSA-N
• XLogP: 17.21
• TPSA: 410.04 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 17
• Rotatable Bonds: 44
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1910.42
LogP ≤ 5	17.21
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylidene-1,2-dihydroindole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;tris(2-[(3-methyl-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid)?

The IUPAC name of 2-[(3-methylidene-1,2-dihydroindole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;tris(2-[(3-methyl-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid) (CID 163779330) is 2-[(3-methylidene-1,2-dihydroindole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;tris(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-methylidene-1,2-dihydroindole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;tris(2-[(3-methyl-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid)?

The canonical SMILES for 2-[(3-methylidene-1,2-dihydroindole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;tris(2-[(3-methyl-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid) is C=C1c2ccccc2NC1C(=O)NC(Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O.Cc1c(C(=O)NC(Cc2ccc(OCCCCC3CCNCC3)cc2)C(=O)O)[nH]c2ccccc12.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-methylidene-1,2-dihydroindole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;tris(2-[(3-methyl-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid)?

The InChIKey is MNGWSEHUFCEECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/4C28H35N3O4/c4*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/h3*2-3,7-12,20,25,29-30H,4-6,13-18H2,1H3,(H,31,32)(H,33,34);2-3,7-12,20,25-26,29-30H,1,4-6,13-18H2,(H,31,32)(H,33,34).

What are the key properties of 2-[(3-methylidene-1,2-dihydroindole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;tris(2-[(3-methyl-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid)?

2-[(3-methylidene-1,2-dihydroindole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;tris(2-[(3-methyl-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid) has a molecular weight of 1910.42 g/mol, XLogP of 17.21, 44 rotatable bonds, 16 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-methylidene-1,2-dihydroindole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;tris(2-[(3-methyl-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid) is sourced from PubChem (CID 163779330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).