N-[1-[1-[[4-fluoro-1-[2-methyl-4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-methylindol-5-yl]-3-formamidopropanamide

C47H60FN9O4 — CID 176562489

About N-[1-[1-[[4-fluoro-1-[2-methyl-4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-methylindol-5-yl]-3-formamidopropanamide

N-[1-[1-[[4-fluoro-1-[2-methyl-4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-methylindol-5-yl]-3-formamidopropanamide (PubChem CID 176562489) has the molecular formula C47H60FN9O4 and a molecular weight of 834.05 g/mol. Its IUPAC name is N-[1-[1-[[4-fluoro-1-[2-methyl-4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-methylindol-5-yl]-3-formamidopropanamide.

Molecular Properties

• Compound Name: N-[1-[1-[[4-fluoro-1-[2-methyl-4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-methylindol-5-yl]-3-formamidopropanamide
• PubChem CID: 176562489
• Molecular Formula: C47H60FN9O4
• Molecular Weight: 834.05 g/mol
• Exact Mass: 833.48
• IUPAC Name: N-[1-[1-[[4-fluoro-1-[2-methyl-4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-methylindol-5-yl]-3-formamidopropanamide
• SMILES: Cc1cc(C2CCCN(C(/C=C(\N)c3ccccc3O)=C(N)N)C2)ccc1C(=O)N1CCC(F)(CN2CCC(n3cc(C)c4cc(NC(=O)CCNC=O)ccc43)CC2)CC1
• InChI: InChI=1S/C47H60FN9O4/c1-31-24-33(34-6-5-19-56(28-34)42(45(50)51)26-40(49)38-7-3-4-8-43(38)59)9-11-37(31)46(61)55-22-16-47(48,17-23-55)29-54-20-14-36(15-21-54)57-27-32(2)39-25-35(10-12-41(39)57)53-44(60)13-18-52-30-58/h3-4,7-12,24-27,30,34,36,59H,5-6,13-23,28-29,49-51H2,1-2H3,(H,52,58)(H,53,60)/b40-26-
• InChIKey: UCGZQDOAOCERLQ-JDQUBRHVSA-N
• XLogP: 5.59
• TPSA: 188.21 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	834.05
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[[4-fluoro-1-[2-methyl-4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-methylindol-5-yl]-3-formamidopropanamide?

The IUPAC name of N-[1-[1-[[4-fluoro-1-[2-methyl-4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-methylindol-5-yl]-3-formamidopropanamide (CID 176562489) is N-[1-[1-[[4-fluoro-1-[2-methyl-4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-methylindol-5-yl]-3-formamidopropanamide.

What is the SMILES notation for N-[1-[1-[[4-fluoro-1-[2-methyl-4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-methylindol-5-yl]-3-formamidopropanamide?

The canonical SMILES for N-[1-[1-[[4-fluoro-1-[2-methyl-4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-methylindol-5-yl]-3-formamidopropanamide is Cc1cc(C2CCCN(C(/C=C(\N)c3ccccc3O)=C(N)N)C2)ccc1C(=O)N1CCC(F)(CN2CCC(n3cc(C)c4cc(NC(=O)CCNC=O)ccc43)CC2)CC1.

What is the InChIKey of N-[1-[1-[[4-fluoro-1-[2-methyl-4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-methylindol-5-yl]-3-formamidopropanamide?

The InChIKey is UCGZQDOAOCERLQ-JDQUBRHVSA-N. The full InChI is InChI=1S/C47H60FN9O4/c1-31-24-33(34-6-5-19-56(28-34)42(45(50)51)26-40(49)38-7-3-4-8-43(38)59)9-11-37(31)46(61)55-22-16-47(48,17-23-55)29-54-20-14-36(15-21-54)57-27-32(2)39-25-35(10-12-41(39)57)53-44(60)13-18-52-30-58/h3-4,7-12,24-27,30,34,36,59H,5-6,13-23,28-29,49-51H2,1-2H3,(H,52,58)(H,53,60)/b40-26-.

What are the key properties of N-[1-[1-[[4-fluoro-1-[2-methyl-4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-methylindol-5-yl]-3-formamidopropanamide?

N-[1-[1-[[4-fluoro-1-[2-methyl-4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-methylindol-5-yl]-3-formamidopropanamide has a molecular weight of 834.05 g/mol, XLogP of 5.59, 13 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[1-[[4-fluoro-1-[2-methyl-4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-methylindol-5-yl]-3-formamidopropanamide is sourced from PubChem (CID 176562489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).