1-[[4-[6-[[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]amino]hexylamino]phenyl]methyl]indole-6-carboxamide

C36H40N6O5 — CID 170703843

IUPAC1-[[4-[6-[[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]amino]hexylamino]phenyl]methyl]indole-6-carboxamide
SMILESCNC(=O)CCC(C=O)N1C(=O)c2cccc(NCCCCCCNc3ccc(Cn4ccc5ccc(C(N)=O)cc54)cc3)c2C1=O
InChIInChI=1S/C36H40N6O5/c1-38-32(44)16-15-28(23-43)42-35(46)29-7-6-8-30(33(29)36(42)47)40-19-5-3-2-4-18-39-27-13-9-24(10-14-27)22-41-20-17-25-11-12-26(34(37)45)21-31(25)41/h6-14,17,20-21,23,28,39-40H,2-5,15-16,18-19,22H2,1H3,(H2,37,45)(H,38,44)
InChIKeyJILWGYKECFBQRK-UHFFFAOYSA-N
MW636.75 g/mol
LogP4.56
Rot. Bonds17

About 1-[[4-[6-[[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]amino]hexylamino]phenyl]methyl]indole-6-carboxamide

1-[[4-[6-[[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]amino]hexylamino]phenyl]methyl]indole-6-carboxamide (PubChem CID 170703843) has the molecular formula C36H40N6O5 and a molecular weight of 636.75 g/mol. Its IUPAC name is 1-[[4-[6-[[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]amino]hexylamino]phenyl]methyl]indole-6-carboxamide.

Molecular Properties

Compound Name1-[[4-[6-[[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]amino]hexylamino]phenyl]methyl]indole-6-carboxamide
PubChem CID170703843
Molecular FormulaC36H40N6O5
Molecular Weight636.75 g/mol
Exact Mass636.31
IUPAC Name1-[[4-[6-[[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]amino]hexylamino]phenyl]methyl]indole-6-carboxamide
SMILESCNC(=O)CCC(C=O)N1C(=O)c2cccc(NCCCCCCNc3ccc(Cn4ccc5ccc(C(N)=O)cc54)cc3)c2C1=O
InChIInChI=1S/C36H40N6O5/c1-38-32(44)16-15-28(23-43)42-35(46)29-7-6-8-30(33(29)36(42)47)40-19-5-3-2-4-18-39-27-13-9-24(10-14-27)22-41-20-17-25-11-12-26(34(37)45)21-31(25)41/h6-14,17,20-21,23,28,39-40H,2-5,15-16,18-19,22H2,1H3,(H2,37,45)(H,38,44)
InChIKeyJILWGYKECFBQRK-UHFFFAOYSA-N
XLogP4.56
TPSA155.63 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.75
LogP ≤ 54.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[6-[[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]amino]hexylamino]phenyl]methyl]indole-6-carboxamide?
The IUPAC name of 1-[[4-[6-[[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]amino]hexylamino]phenyl]methyl]indole-6-carboxamide (CID 170703843) is 1-[[4-[6-[[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]amino]hexylamino]phenyl]methyl]indole-6-carboxamide.
What is the SMILES notation for 1-[[4-[6-[[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]amino]hexylamino]phenyl]methyl]indole-6-carboxamide?
The canonical SMILES for 1-[[4-[6-[[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]amino]hexylamino]phenyl]methyl]indole-6-carboxamide is CNC(=O)CCC(C=O)N1C(=O)c2cccc(NCCCCCCNc3ccc(Cn4ccc5ccc(C(N)=O)cc54)cc3)c2C1=O.
What is the InChIKey of 1-[[4-[6-[[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]amino]hexylamino]phenyl]methyl]indole-6-carboxamide?
The InChIKey is JILWGYKECFBQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N6O5/c1-38-32(44)16-15-28(23-43)42-35(46)29-7-6-8-30(33(29)36(42)47)40-19-5-3-2-4-18-39-27-13-9-24(10-14-27)22-41-20-17-25-11-12-26(34(37)45)21-31(25)41/h6-14,17,20-21,23,28,39-40H,2-5,15-16,18-19,22H2,1H3,(H2,37,45)(H,38,44).
What are the key properties of 1-[[4-[6-[[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]amino]hexylamino]phenyl]methyl]indole-6-carboxamide?
1-[[4-[6-[[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]amino]hexylamino]phenyl]methyl]indole-6-carboxamide has a molecular weight of 636.75 g/mol, XLogP of 4.56, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[6-[[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]amino]hexylamino]phenyl]methyl]indole-6-carboxamide is sourced from PubChem (CID 170703843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).