tert-butyl 3-[6-[[3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indol-2-yl]methylamino]hexylamino]propanoate;3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indole-2-carbaldehyde

C47H52N6O7 — CID 165069753

IUPACtert-butyl 3-[6-[[3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indol-2-yl]methylamino]hexylamino]propanoate;3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indole-2-carbaldehyde
SMILESCC(C)(C)OC(=O)CCNCCCCCCNCc1[nH]c2ccccc2c1C1NC(=O)c2ccc(O)cc21.O=Cc1[nH]c2ccccc2c1C1NC(=O)c2ccc(O)cc21
InChIInChI=1S/C30H40N4O4.C17H12N2O3/c1-30(2,3)38-26(36)14-17-31-15-8-4-5-9-16-32-19-25-27(22-10-6-7-11-24(22)33-25)28-23-18-20(35)12-13-21(23)29(37)34-28;20-8-14-15(11-3-1-2-4-13(11)18-14)16-12-7-9(21)5-6-10(12)17(22)19-16/h6-7,10-13,18,28,31-33,35H,4-5,8-9,14-17,19H2,1-3H3,(H,34,37);1-8,16,18,21H,(H,19,22)
InChIKeySOIGFVMEAVPWTI-UHFFFAOYSA-N
MW812.97 g/mol
LogP7.20
Rot. Bonds15

About tert-butyl 3-[6-[[3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indol-2-yl]methylamino]hexylamino]propanoate;3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indole-2-carbaldehyde

tert-butyl 3-[6-[[3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indol-2-yl]methylamino]hexylamino]propanoate;3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indole-2-carbaldehyde (PubChem CID 165069753) has the molecular formula C47H52N6O7 and a molecular weight of 812.97 g/mol. Its IUPAC name is tert-butyl 3-[6-[[3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indol-2-yl]methylamino]hexylamino]propanoate;3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indole-2-carbaldehyde.

Molecular Properties

Compound Nametert-butyl 3-[6-[[3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indol-2-yl]methylamino]hexylamino]propanoate;3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indole-2-carbaldehyde
PubChem CID165069753
Molecular FormulaC47H52N6O7
Molecular Weight812.97 g/mol
Exact Mass812.39
IUPAC Nametert-butyl 3-[6-[[3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indol-2-yl]methylamino]hexylamino]propanoate;3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indole-2-carbaldehyde
SMILESCC(C)(C)OC(=O)CCNCCCCCCNCc1[nH]c2ccccc2c1C1NC(=O)c2ccc(O)cc21.O=Cc1[nH]c2ccccc2c1C1NC(=O)c2ccc(O)cc21
InChIInChI=1S/C30H40N4O4.C17H12N2O3/c1-30(2,3)38-26(36)14-17-31-15-8-4-5-9-16-32-19-25-27(22-10-6-7-11-24(22)33-25)28-23-18-20(35)12-13-21(23)29(37)34-28;20-8-14-15(11-3-1-2-4-13(11)18-14)16-12-7-9(21)5-6-10(12)17(22)19-16/h6-7,10-13,18,28,31-33,35H,4-5,8-9,14-17,19H2,1-3H3,(H,34,37);1-8,16,18,21H,(H,19,22)
InChIKeySOIGFVMEAVPWTI-UHFFFAOYSA-N
XLogP7.20
TPSA197.67 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500812.97
LogP ≤ 57.20
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl 3-[6-[[3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indol-2-yl]methylamino]hexylamino]propanoate;3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indole-2-carbaldehyde with MolForge

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Related Compounds

3-[2-[[6-(7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-4-ylmethylamino)hexylamino]methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one
CID 154691304
5-hydroxy-3-[2-[[[4-[[[3-(6-hydroxy-3-oxo-1H-2-benzofuran-1-yl)-1H-indol-2-yl]methylamino]methyl]cyclohexyl]methylamino]methyl]-1H-indol-3-yl]-2,3-dihydroisoindol-1-one
CID 154691205
5-hydroxy-3-[2-[(1,2,3,4-tetrahydrocyclopenta[b]indol-2-ylamino)methyl]-1H-indol-3-yl]-2,3-dihydroisoindol-1-one
CID 164762386
5-amino-3-[2-(hydroxymethyl)-1H-indol-3-yl]-2,3-dihydroisoindol-1-one;3-(6-amino-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indole-2-carbaldehyde
CID 165084436
(3S)-5-hydroxy-3-[2-[(1H-indol-6-ylmethylamino)methyl]-1H-indol-3-yl]-2,3-dihydroisoindol-1-one
CID 154691285
3-[2-[(3,4-dihydropyridin-2-ylmethylamino)methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one
CID 170136614
3-[5-chloro-2-(hydroxymethyl)-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one;5-chloro-3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indole-2-carbaldehyde
CID 164961590
tert-butyl N-[2-[2-[2-[2-[5-[2-[[6-[[[3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indol-2-yl]methylamino]methyl]indol-1-yl]methyl]imidazol-1-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 162640688
(3R)-3-[2-(2,5-dihydropyrrol-1-ylmethyl)-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one
CID 154691271
tert-butyl N-[2-[2-[2-[2-[[5-[[6-[[[3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indol-2-yl]methylamino]methyl]indol-1-yl]methyl]thiophene-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 162742317
(3R)-3-[2-(cyclohept-3-en-1-ylmethyl)-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one
CID 170135823
3-[2-[[(1-benzylindol-6-yl)methylamino]methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one
CID 154691248

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-[[3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indol-2-yl]methylamino]hexylamino]propanoate;3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indole-2-carbaldehyde?
The IUPAC name of tert-butyl 3-[6-[[3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indol-2-yl]methylamino]hexylamino]propanoate;3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indole-2-carbaldehyde (CID 165069753) is tert-butyl 3-[6-[[3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indol-2-yl]methylamino]hexylamino]propanoate;3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indole-2-carbaldehyde.
What is the SMILES notation for tert-butyl 3-[6-[[3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indol-2-yl]methylamino]hexylamino]propanoate;3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indole-2-carbaldehyde?
The canonical SMILES for tert-butyl 3-[6-[[3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indol-2-yl]methylamino]hexylamino]propanoate;3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indole-2-carbaldehyde is CC(C)(C)OC(=O)CCNCCCCCCNCc1[nH]c2ccccc2c1C1NC(=O)c2ccc(O)cc21.O=Cc1[nH]c2ccccc2c1C1NC(=O)c2ccc(O)cc21.
What is the InChIKey of tert-butyl 3-[6-[[3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indol-2-yl]methylamino]hexylamino]propanoate;3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indole-2-carbaldehyde?
The InChIKey is SOIGFVMEAVPWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O4.C17H12N2O3/c1-30(2,3)38-26(36)14-17-31-15-8-4-5-9-16-32-19-25-27(22-10-6-7-11-24(22)33-25)28-23-18-20(35)12-13-21(23)29(37)34-28;20-8-14-15(11-3-1-2-4-13(11)18-14)16-12-7-9(21)5-6-10(12)17(22)19-16/h6-7,10-13,18,28,31-33,35H,4-5,8-9,14-17,19H2,1-3H3,(H,34,37);1-8,16,18,21H,(H,19,22).
What are the key properties of tert-butyl 3-[6-[[3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indol-2-yl]methylamino]hexylamino]propanoate;3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indole-2-carbaldehyde?
tert-butyl 3-[6-[[3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indol-2-yl]methylamino]hexylamino]propanoate;3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indole-2-carbaldehyde has a molecular weight of 812.97 g/mol, XLogP of 7.20, 15 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[6-[[3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indol-2-yl]methylamino]hexylamino]propanoate;3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indole-2-carbaldehyde is sourced from PubChem (CID 165069753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).