1-[3-[(Z)-1-amino-2-[amino-[[1-[2-[4-(cyclopropylmethyl)anilino]ethyl]piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-1H-indol-2-yl]ethanone

C30H39FN6O — CID 166940698

About 1-[3-[(Z)-1-amino-2-[amino-[[1-[2-[4-(cyclopropylmethyl)anilino]ethyl]piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-1H-indol-2-yl]ethanone

1-[3-[(Z)-1-amino-2-[amino-[[1-[2-[4-(cyclopropylmethyl)anilino]ethyl]piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-1H-indol-2-yl]ethanone (PubChem CID 166940698) has the molecular formula C30H39FN6O and a molecular weight of 518.68 g/mol. Its IUPAC name is 1-[3-[(Z)-1-amino-2-[amino-[[1-[2-[4-(cyclopropylmethyl)anilino]ethyl]piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-1H-indol-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[(Z)-1-amino-2-[amino-[[1-[2-[4-(cyclopropylmethyl)anilino]ethyl]piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-1H-indol-2-yl]ethanone
• PubChem CID: 166940698
• Molecular Formula: C30H39FN6O
• Molecular Weight: 518.68 g/mol
• Exact Mass: 518.32
• IUPAC Name: 1-[3-[(Z)-1-amino-2-[amino-[[1-[2-[4-(cyclopropylmethyl)anilino]ethyl]piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-1H-indol-2-yl]ethanone
• SMILES: CC(=O)c1[nH]c2ccc(F)cc2c1/C(N)=C/N(N)CC1CCN(CCNc2ccc(CC3CC3)cc2)CC1
• InChI: InChI=1S/C30H39FN6O/c1-20(38)30-29(26-17-24(31)6-9-28(26)35-30)27(32)19-37(33)18-23-10-13-36(14-11-23)15-12-34-25-7-4-22(5-8-25)16-21-2-3-21/h4-9,17,19,21,23,34-35H,2-3,10-16,18,32-33H2,1H3/b27-19-
• InChIKey: OOQAERMIXOLEPR-DIBXZPPDSA-N
• XLogP: 4.72
• TPSA: 103.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.68
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(Z)-1-amino-2-[amino-[[1-[2-[4-(cyclopropylmethyl)anilino]ethyl]piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-1H-indol-2-yl]ethanone?

The IUPAC name of 1-[3-[(Z)-1-amino-2-[amino-[[1-[2-[4-(cyclopropylmethyl)anilino]ethyl]piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-1H-indol-2-yl]ethanone (CID 166940698) is 1-[3-[(Z)-1-amino-2-[amino-[[1-[2-[4-(cyclopropylmethyl)anilino]ethyl]piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-1H-indol-2-yl]ethanone.

What is the SMILES notation for 1-[3-[(Z)-1-amino-2-[amino-[[1-[2-[4-(cyclopropylmethyl)anilino]ethyl]piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-1H-indol-2-yl]ethanone?

The canonical SMILES for 1-[3-[(Z)-1-amino-2-[amino-[[1-[2-[4-(cyclopropylmethyl)anilino]ethyl]piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-1H-indol-2-yl]ethanone is CC(=O)c1[nH]c2ccc(F)cc2c1/C(N)=C/N(N)CC1CCN(CCNc2ccc(CC3CC3)cc2)CC1.

What is the InChIKey of 1-[3-[(Z)-1-amino-2-[amino-[[1-[2-[4-(cyclopropylmethyl)anilino]ethyl]piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-1H-indol-2-yl]ethanone?

The InChIKey is OOQAERMIXOLEPR-DIBXZPPDSA-N. The full InChI is InChI=1S/C30H39FN6O/c1-20(38)30-29(26-17-24(31)6-9-28(26)35-30)27(32)19-37(33)18-23-10-13-36(14-11-23)15-12-34-25-7-4-22(5-8-25)16-21-2-3-21/h4-9,17,19,21,23,34-35H,2-3,10-16,18,32-33H2,1H3/b27-19-.

What are the key properties of 1-[3-[(Z)-1-amino-2-[amino-[[1-[2-[4-(cyclopropylmethyl)anilino]ethyl]piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-1H-indol-2-yl]ethanone?

1-[3-[(Z)-1-amino-2-[amino-[[1-[2-[4-(cyclopropylmethyl)anilino]ethyl]piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-1H-indol-2-yl]ethanone has a molecular weight of 518.68 g/mol, XLogP of 4.72, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(Z)-1-amino-2-[amino-[[1-[2-[4-(cyclopropylmethyl)anilino]ethyl]piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-1H-indol-2-yl]ethanone is sourced from PubChem (CID 166940698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).