3-[formyl(1H-indol-4-yl)amino]-N-methylpropanamide;[3-methyl-4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]phenyl]-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone

C45H59N9O5 — CID 176562419

About 3-[formyl(1H-indol-4-yl)amino]-N-methylpropanamide;[3-methyl-4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]phenyl]-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone

3-[formyl(1H-indol-4-yl)amino]-N-methylpropanamide;[3-methyl-4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]phenyl]-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone (PubChem CID 176562419) has the molecular formula C45H59N9O5 and a molecular weight of 806.03 g/mol. Its IUPAC name is 3-[formyl(1H-indol-4-yl)amino]-N-methylpropanamide;[3-methyl-4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]phenyl]-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: 3-[formyl(1H-indol-4-yl)amino]-N-methylpropanamide;[3-methyl-4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]phenyl]-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
• PubChem CID: 176562419
• Molecular Formula: C45H59N9O5
• Molecular Weight: 806.03 g/mol
• Exact Mass: 805.46
• IUPAC Name: 3-[formyl(1H-indol-4-yl)amino]-N-methylpropanamide;[3-methyl-4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]phenyl]-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
• SMILES: CNC(=O)CCN(C=O)c1cccc2[nH]ccc12.Cc1cc(C(=O)N2CCC(CN3CCCC3)CC2)ccc1C1CN(C(/C=C(\N)c2ccccc2O)=C(N)N)CCO1
• InChI: InChI=1S/C32H44N6O3.C13H15N3O2/c1-22-18-24(32(40)37-14-10-23(11-15-37)20-36-12-4-5-13-36)8-9-25(22)30-21-38(16-17-41-30)28(31(34)35)19-27(33)26-6-2-3-7-29(26)39;1-14-13(18)6-8-16(9-17)12-4-2-3-11-10(12)5-7-15-11/h2-3,6-9,18-19,23,30,39H,4-5,10-17,20-21,33-35H2,1H3;2-5,7,9,15H,6,8H2,1H3,(H,14,18)/b27-19-
• InChIKey: KWEGIYJOZFHZDO-MORRFHCESA-N
• XLogP: 4.38
• TPSA: 199.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.03
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[formyl(1H-indol-4-yl)amino]-N-methylpropanamide;[3-methyl-4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]phenyl]-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone?

The IUPAC name of 3-[formyl(1H-indol-4-yl)amino]-N-methylpropanamide;[3-methyl-4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]phenyl]-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone (CID 176562419) is 3-[formyl(1H-indol-4-yl)amino]-N-methylpropanamide;[3-methyl-4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]phenyl]-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone.

What is the SMILES notation for 3-[formyl(1H-indol-4-yl)amino]-N-methylpropanamide;[3-methyl-4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]phenyl]-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone?

The canonical SMILES for 3-[formyl(1H-indol-4-yl)amino]-N-methylpropanamide;[3-methyl-4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]phenyl]-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone is CNC(=O)CCN(C=O)c1cccc2[nH]ccc12.Cc1cc(C(=O)N2CCC(CN3CCCC3)CC2)ccc1C1CN(C(/C=C(\N)c2ccccc2O)=C(N)N)CCO1.

What is the InChIKey of 3-[formyl(1H-indol-4-yl)amino]-N-methylpropanamide;[3-methyl-4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]phenyl]-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone?

The InChIKey is KWEGIYJOZFHZDO-MORRFHCESA-N. The full InChI is InChI=1S/C32H44N6O3.C13H15N3O2/c1-22-18-24(32(40)37-14-10-23(11-15-37)20-36-12-4-5-13-36)8-9-25(22)30-21-38(16-17-41-30)28(31(34)35)19-27(33)26-6-2-3-7-29(26)39;1-14-13(18)6-8-16(9-17)12-4-2-3-11-10(12)5-7-15-11/h2-3,6-9,18-19,23,30,39H,4-5,10-17,20-21,33-35H2,1H3;2-5,7,9,15H,6,8H2,1H3,(H,14,18)/b27-19-;.

What are the key properties of 3-[formyl(1H-indol-4-yl)amino]-N-methylpropanamide;[3-methyl-4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]phenyl]-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone?

3-[formyl(1H-indol-4-yl)amino]-N-methylpropanamide;[3-methyl-4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]phenyl]-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone has a molecular weight of 806.03 g/mol, XLogP of 4.38, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[formyl(1H-indol-4-yl)amino]-N-methylpropanamide;[3-methyl-4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]phenyl]-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 176562419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).