N-[[3-[3-[3-[N-(carbamoylamino)-C-ethylcarbonimidoyl]-2-hydroxy-6-(trifluoromethyl)indol-1-yl]-5-methylphenyl]-1-(6-chloro-2-hydroxy-1-phenylindol-3-yl)propylidene]amino]-4-hydroxybutanamide

C41H39ClF3N7O5 — CID 162571332

About N-[[3-[3-[3-[N-(carbamoylamino)-C-ethylcarbonimidoyl]-2-hydroxy-6-(trifluoromethyl)indol-1-yl]-5-methylphenyl]-1-(6-chloro-2-hydroxy-1-phenylindol-3-yl)propylidene]amino]-4-hydroxybutanamide

N-[[3-[3-[3-[N-(carbamoylamino)-C-ethylcarbonimidoyl]-2-hydroxy-6-(trifluoromethyl)indol-1-yl]-5-methylphenyl]-1-(6-chloro-2-hydroxy-1-phenylindol-3-yl)propylidene]amino]-4-hydroxybutanamide (PubChem CID 162571332) has the molecular formula C41H39ClF3N7O5 and a molecular weight of 802.25 g/mol. Its IUPAC name is N-[[3-[3-[3-[N-(carbamoylamino)-C-ethylcarbonimidoyl]-2-hydroxy-6-(trifluoromethyl)indol-1-yl]-5-methylphenyl]-1-(6-chloro-2-hydroxy-1-phenylindol-3-yl)propylidene]amino]-4-hydroxybutanamide.

Molecular Properties

• Compound Name: N-[[3-[3-[3-[N-(carbamoylamino)-C-ethylcarbonimidoyl]-2-hydroxy-6-(trifluoromethyl)indol-1-yl]-5-methylphenyl]-1-(6-chloro-2-hydroxy-1-phenylindol-3-yl)propylidene]amino]-4-hydroxybutanamide
• PubChem CID: 162571332
• Molecular Formula: C41H39ClF3N7O5
• Molecular Weight: 802.25 g/mol
• Exact Mass: 801.27
• IUPAC Name: N-[[3-[3-[3-[N-(carbamoylamino)-C-ethylcarbonimidoyl]-2-hydroxy-6-(trifluoromethyl)indol-1-yl]-5-methylphenyl]-1-(6-chloro-2-hydroxy-1-phenylindol-3-yl)propylidene]amino]-4-hydroxybutanamide
• SMILES: CCC(=NNC(N)=O)c1c(O)n(-c2cc(C)cc(CCC(=NNC(=O)CCCO)c3c(O)n(-c4ccccc4)c4cc(Cl)ccc34)c2)c2cc(C(F)(F)F)ccc12
• InChI: InChI=1S/C41H39ClF3N7O5/c1-3-31(47-50-40(46)57)36-29-14-12-25(41(43,44)45)21-33(29)52(38(36)55)28-19-23(2)18-24(20-28)11-16-32(48-49-35(54)10-7-17-53)37-30-15-13-26(42)22-34(30)51(39(37)56)27-8-5-4-6-9-27/h4-6,8-9,12-15,18-22,53,55-56H,3,7,10-11,16-17H2,1-2H3,(H,49,54)(H3,46,50,57)
• InChIKey: NFTIXAIZDRURQH-UHFFFAOYSA-N
• XLogP: 7.97
• TPSA: 179.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	802.25
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3-[3-[3-[N-(carbamoylamino)-C-ethylcarbonimidoyl]-2-hydroxy-6-(trifluoromethyl)indol-1-yl]-5-methylphenyl]-1-(6-chloro-2-hydroxy-1-phenylindol-3-yl)propylidene]amino]-4-hydroxybutanamide?

The IUPAC name of N-[[3-[3-[3-[N-(carbamoylamino)-C-ethylcarbonimidoyl]-2-hydroxy-6-(trifluoromethyl)indol-1-yl]-5-methylphenyl]-1-(6-chloro-2-hydroxy-1-phenylindol-3-yl)propylidene]amino]-4-hydroxybutanamide (CID 162571332) is N-[[3-[3-[3-[N-(carbamoylamino)-C-ethylcarbonimidoyl]-2-hydroxy-6-(trifluoromethyl)indol-1-yl]-5-methylphenyl]-1-(6-chloro-2-hydroxy-1-phenylindol-3-yl)propylidene]amino]-4-hydroxybutanamide.

What is the SMILES notation for N-[[3-[3-[3-[N-(carbamoylamino)-C-ethylcarbonimidoyl]-2-hydroxy-6-(trifluoromethyl)indol-1-yl]-5-methylphenyl]-1-(6-chloro-2-hydroxy-1-phenylindol-3-yl)propylidene]amino]-4-hydroxybutanamide?

The canonical SMILES for N-[[3-[3-[3-[N-(carbamoylamino)-C-ethylcarbonimidoyl]-2-hydroxy-6-(trifluoromethyl)indol-1-yl]-5-methylphenyl]-1-(6-chloro-2-hydroxy-1-phenylindol-3-yl)propylidene]amino]-4-hydroxybutanamide is CCC(=NNC(N)=O)c1c(O)n(-c2cc(C)cc(CCC(=NNC(=O)CCCO)c3c(O)n(-c4ccccc4)c4cc(Cl)ccc34)c2)c2cc(C(F)(F)F)ccc12.

What is the InChIKey of N-[[3-[3-[3-[N-(carbamoylamino)-C-ethylcarbonimidoyl]-2-hydroxy-6-(trifluoromethyl)indol-1-yl]-5-methylphenyl]-1-(6-chloro-2-hydroxy-1-phenylindol-3-yl)propylidene]amino]-4-hydroxybutanamide?

The InChIKey is NFTIXAIZDRURQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39ClF3N7O5/c1-3-31(47-50-40(46)57)36-29-14-12-25(41(43,44)45)21-33(29)52(38(36)55)28-19-23(2)18-24(20-28)11-16-32(48-49-35(54)10-7-17-53)37-30-15-13-26(42)22-34(30)51(39(37)56)27-8-5-4-6-9-27/h4-6,8-9,12-15,18-22,53,55-56H,3,7,10-11,16-17H2,1-2H3,(H,49,54)(H3,46,50,57).

What are the key properties of N-[[3-[3-[3-[N-(carbamoylamino)-C-ethylcarbonimidoyl]-2-hydroxy-6-(trifluoromethyl)indol-1-yl]-5-methylphenyl]-1-(6-chloro-2-hydroxy-1-phenylindol-3-yl)propylidene]amino]-4-hydroxybutanamide?

N-[[3-[3-[3-[N-(carbamoylamino)-C-ethylcarbonimidoyl]-2-hydroxy-6-(trifluoromethyl)indol-1-yl]-5-methylphenyl]-1-(6-chloro-2-hydroxy-1-phenylindol-3-yl)propylidene]amino]-4-hydroxybutanamide has a molecular weight of 802.25 g/mol, XLogP of 7.97, 13 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[3-[3-[N-(carbamoylamino)-C-ethylcarbonimidoyl]-2-hydroxy-6-(trifluoromethyl)indol-1-yl]-5-methylphenyl]-1-(6-chloro-2-hydroxy-1-phenylindol-3-yl)propylidene]amino]-4-hydroxybutanamide is sourced from PubChem (CID 162571332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).