3-[4-[6-[1-[3-[amino-[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-7-fluoro-4-(2-methoxyphenyl)-1H-indole-2-carbonyl]piperazin-1-yl]-4-methoxybenzonitrile

C₃₈H₄₁FN₈O₄ — CID 177172077

About 3-[4-[6-[1-[3-[amino-[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-7-fluoro-4-(2-methoxyphenyl)-1H-indole-2-carbonyl]piperazin-1-yl]-4-methoxybenzonitrile

3-[4-[6-[1-[3-[amino-[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-7-fluoro-4-(2-methoxyphenyl)-1H-indole-2-carbonyl]piperazin-1-yl]-4-methoxybenzonitrile (PubChem CID 177172077) has the molecular formula C₃₈H₄₁FN₈O₄ and a molecular weight of 692.80 g/mol. Its IUPAC name is 3-[4-[6-[1-[3-[amino-[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-7-fluoro-4-(2-methoxyphenyl)-1H-indole-2-carbonyl]piperazin-1-yl]-4-methoxybenzonitrile.

Molecular Properties

• Compound Name: 3-[4-[6-[1-[3-[amino-[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-7-fluoro-4-(2-methoxyphenyl)-1H-indole-2-carbonyl]piperazin-1-yl]-4-methoxybenzonitrile
• PubChem CID: 177172077
• Molecular Formula: C₃₈H₄₁FN₈O₄
• Molecular Weight: 692.80 g/mol
• Exact Mass: 692.32
• IUPAC Name: 3-[4-[6-[1-[3-[amino-[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-7-fluoro-4-(2-methoxyphenyl)-1H-indole-2-carbonyl]piperazin-1-yl]-4-methoxybenzonitrile
• SMILES: COc1ccccc1-c1cc(C2=CCCN(C(=O)CCN(N)/C=C\N)C2)c(F)c2[nH]c(C(=O)N3CCN(c4cc(C#N)ccc4OC)CC3)cc12
• InChI: InChI=1S/C38H41FN8O4/c1-50-33-8-4-3-7-27(33)29-21-28(26-6-5-13-46(24-26)35(48)11-14-47(42)15-12-40)36(39)37-30(29)22-31(43-37)38(49)45-18-16-44(17-19-45)32-20-25(23-41)9-10-34(32)51-2/h3-4,6-10,12,15,20-22,43H,5,11,13-14,16-19,24,40,42H2,1-2H3/b15-12-
• InChIKey: UXDGJINJTAOVIE-QINSGFPZSA-N
• XLogP: 4.44
• TPSA: 157.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	692.80
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 3-[4-[6-[1-[3-[amino-[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-7-fluoro-4-(2-methoxyphenyl)-1H-indole-2-carbonyl]piperazin-1-yl]-4-methoxybenzonitrile?

The IUPAC name of 3-[4-[6-[1-[3-[amino-[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-7-fluoro-4-(2-methoxyphenyl)-1H-indole-2-carbonyl]piperazin-1-yl]-4-methoxybenzonitrile (CID 177172077) is 3-[4-[6-[1-[3-[amino-[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-7-fluoro-4-(2-methoxyphenyl)-1H-indole-2-carbonyl]piperazin-1-yl]-4-methoxybenzonitrile.

What is the SMILES notation for 3-[4-[6-[1-[3-[amino-[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-7-fluoro-4-(2-methoxyphenyl)-1H-indole-2-carbonyl]piperazin-1-yl]-4-methoxybenzonitrile?

The canonical SMILES for 3-[4-[6-[1-[3-[amino-[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-7-fluoro-4-(2-methoxyphenyl)-1H-indole-2-carbonyl]piperazin-1-yl]-4-methoxybenzonitrile is COc1ccccc1-c1cc(C2=CCCN(C(=O)CCN(N)/C=C\N)C2)c(F)c2[nH]c(C(=O)N3CCN(c4cc(C#N)ccc4OC)CC3)cc12.

What is the InChIKey of 3-[4-[6-[1-[3-[amino-[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-7-fluoro-4-(2-methoxyphenyl)-1H-indole-2-carbonyl]piperazin-1-yl]-4-methoxybenzonitrile?

The InChIKey is UXDGJINJTAOVIE-QINSGFPZSA-N. The full InChI is InChI=1S/C38H41FN8O4/c1-50-33-8-4-3-7-27(33)29-21-28(26-6-5-13-46(24-26)35(48)11-14-47(42)15-12-40)36(39)37-30(29)22-31(43-37)38(49)45-18-16-44(17-19-45)32-20-25(23-41)9-10-34(32)51-2/h3-4,6-10,12,15,20-22,43H,5,11,13-14,16-19,24,40,42H2,1-2H3/b15-12-.

What are the key properties of 3-[4-[6-[1-[3-[amino-[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-7-fluoro-4-(2-methoxyphenyl)-1H-indole-2-carbonyl]piperazin-1-yl]-4-methoxybenzonitrile?

3-[4-[6-[1-[3-[amino-[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-7-fluoro-4-(2-methoxyphenyl)-1H-indole-2-carbonyl]piperazin-1-yl]-4-methoxybenzonitrile has a molecular weight of 692.80 g/mol, XLogP of 4.44, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[6-[1-[3-[amino-[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-7-fluoro-4-(2-methoxyphenyl)-1H-indole-2-carbonyl]piperazin-1-yl]-4-methoxybenzonitrile is sourced from PubChem (CID 177172077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 177172077 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.