N-[2-[4-[[[(Z)-2-(2-acetyl-5-fluoro-1H-indol-3-yl)-2-aminoethenyl]-aminoamino]methyl]piperidin-1-yl]ethyl]-6-methyl-4-(2-methylpropyl)cyclohexa-2,4-diene-1-sulfonamide

C31H45FN6O3S — CID 162435083

About N-[2-[4-[[[(Z)-2-(2-acetyl-5-fluoro-1H-indol-3-yl)-2-aminoethenyl]-aminoamino]methyl]piperidin-1-yl]ethyl]-6-methyl-4-(2-methylpropyl)cyclohexa-2,4-diene-1-sulfonamide

N-[2-[4-[[[(Z)-2-(2-acetyl-5-fluoro-1H-indol-3-yl)-2-aminoethenyl]-aminoamino]methyl]piperidin-1-yl]ethyl]-6-methyl-4-(2-methylpropyl)cyclohexa-2,4-diene-1-sulfonamide (PubChem CID 162435083) has the molecular formula C31H45FN6O3S and a molecular weight of 600.81 g/mol. Its IUPAC name is N-[2-[4-[[[(Z)-2-(2-acetyl-5-fluoro-1H-indol-3-yl)-2-aminoethenyl]-aminoamino]methyl]piperidin-1-yl]ethyl]-6-methyl-4-(2-methylpropyl)cyclohexa-2,4-diene-1-sulfonamide.

Molecular Properties

• Compound Name: N-[2-[4-[[[(Z)-2-(2-acetyl-5-fluoro-1H-indol-3-yl)-2-aminoethenyl]-aminoamino]methyl]piperidin-1-yl]ethyl]-6-methyl-4-(2-methylpropyl)cyclohexa-2,4-diene-1-sulfonamide
• PubChem CID: 162435083
• Molecular Formula: C31H45FN6O3S
• Molecular Weight: 600.81 g/mol
• Exact Mass: 600.33
• IUPAC Name: N-[2-[4-[[[(Z)-2-(2-acetyl-5-fluoro-1H-indol-3-yl)-2-aminoethenyl]-aminoamino]methyl]piperidin-1-yl]ethyl]-6-methyl-4-(2-methylpropyl)cyclohexa-2,4-diene-1-sulfonamide
• SMILES: CC(=O)c1[nH]c2ccc(F)cc2c1/C(N)=C/N(N)CC1CCN(CCNS(=O)(=O)C2C=CC(CC(C)C)=CC2C)CC1
• InChI: InChI=1S/C31H45FN6O3S/c1-20(2)15-24-5-8-29(21(3)16-24)42(40,41)35-11-14-37-12-9-23(10-13-37)18-38(34)19-27(33)30-26-17-25(32)6-7-28(26)36-31(30)22(4)39/h5-8,16-17,19-21,23,29,35-36H,9-15,18,33-34H2,1-4H3/b27-19-
• InChIKey: XKRPNKJDAQCHAF-DIBXZPPDSA-N
• XLogP: 4.12
• TPSA: 137.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.81
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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 N-[2-[4-[[[(Z)-2-(2-acetyl-5-fluoro-1H-indol-3-yl)-2-aminoethenyl]-aminoamino]methyl]piperidin-1-yl]ethyl]-6-methyl-4-(2-methylpropyl)cyclohexa-2,4-diene-1-sulfonamide?

The IUPAC name of N-[2-[4-[[[(Z)-2-(2-acetyl-5-fluoro-1H-indol-3-yl)-2-aminoethenyl]-aminoamino]methyl]piperidin-1-yl]ethyl]-6-methyl-4-(2-methylpropyl)cyclohexa-2,4-diene-1-sulfonamide (CID 162435083) is N-[2-[4-[[[(Z)-2-(2-acetyl-5-fluoro-1H-indol-3-yl)-2-aminoethenyl]-aminoamino]methyl]piperidin-1-yl]ethyl]-6-methyl-4-(2-methylpropyl)cyclohexa-2,4-diene-1-sulfonamide.

What is the SMILES notation for N-[2-[4-[[[(Z)-2-(2-acetyl-5-fluoro-1H-indol-3-yl)-2-aminoethenyl]-aminoamino]methyl]piperidin-1-yl]ethyl]-6-methyl-4-(2-methylpropyl)cyclohexa-2,4-diene-1-sulfonamide?

The canonical SMILES for N-[2-[4-[[[(Z)-2-(2-acetyl-5-fluoro-1H-indol-3-yl)-2-aminoethenyl]-aminoamino]methyl]piperidin-1-yl]ethyl]-6-methyl-4-(2-methylpropyl)cyclohexa-2,4-diene-1-sulfonamide is CC(=O)c1[nH]c2ccc(F)cc2c1/C(N)=C/N(N)CC1CCN(CCNS(=O)(=O)C2C=CC(CC(C)C)=CC2C)CC1.

What is the InChIKey of N-[2-[4-[[[(Z)-2-(2-acetyl-5-fluoro-1H-indol-3-yl)-2-aminoethenyl]-aminoamino]methyl]piperidin-1-yl]ethyl]-6-methyl-4-(2-methylpropyl)cyclohexa-2,4-diene-1-sulfonamide?

The InChIKey is XKRPNKJDAQCHAF-DIBXZPPDSA-N. The full InChI is InChI=1S/C31H45FN6O3S/c1-20(2)15-24-5-8-29(21(3)16-24)42(40,41)35-11-14-37-12-9-23(10-13-37)18-38(34)19-27(33)30-26-17-25(32)6-7-28(26)36-31(30)22(4)39/h5-8,16-17,19-21,23,29,35-36H,9-15,18,33-34H2,1-4H3/b27-19-.

What are the key properties of N-[2-[4-[[[(Z)-2-(2-acetyl-5-fluoro-1H-indol-3-yl)-2-aminoethenyl]-aminoamino]methyl]piperidin-1-yl]ethyl]-6-methyl-4-(2-methylpropyl)cyclohexa-2,4-diene-1-sulfonamide?

N-[2-[4-[[[(Z)-2-(2-acetyl-5-fluoro-1H-indol-3-yl)-2-aminoethenyl]-aminoamino]methyl]piperidin-1-yl]ethyl]-6-methyl-4-(2-methylpropyl)cyclohexa-2,4-diene-1-sulfonamide has a molecular weight of 600.81 g/mol, XLogP of 4.12, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[[[(Z)-2-(2-acetyl-5-fluoro-1H-indol-3-yl)-2-aminoethenyl]-aminoamino]methyl]piperidin-1-yl]ethyl]-6-methyl-4-(2-methylpropyl)cyclohexa-2,4-diene-1-sulfonamide is sourced from PubChem (CID 162435083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).