5-[[3-[1-(3-formyl-1H-indol-2-yl)ethyl]-1H-indol-6-yl]methyl]-2-[1-[5-[3-(hydroxymethyl)-2-(1H-indol-3-ylmethyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-1H-indole-3-carbaldehyde

C57H46N6O3 — CID 153352959

IUPAC5-[[3-[1-(3-formyl-1H-indol-2-yl)ethyl]-1H-indol-6-yl]methyl]-2-[1-[5-[3-(hydroxymethyl)-2-(1H-indol-3-ylmethyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-1H-indole-3-carbaldehyde
SMILESCC(c1[nH]c2ccccc2c1C=O)c1c[nH]c2cc(Cc3ccc4[nH]c(C(C)c5c[nH]c6ccc(-c7ccc8[nH]c(Cc9c[nH]c%10ccccc9%10)c(CO)c8c7)cc56)c(C=O)c4c3)ccc12
InChIInChI=1S/C57H46N6O3/c1-31(56-47(29-65)39-8-4-6-10-51(39)62-56)44-26-60-54-21-34(11-15-40(44)54)19-33-12-16-53-41(20-33)48(30-66)57(63-53)32(2)45-27-59-50-17-13-35(22-42(45)50)36-14-18-52-43(23-36)46(28-64)55(61-52)24-37-25-58-49-9-5-3-7-38(37)49/h3-18,20-23,25-27,29-32,58-64H,19,24,28H2,1-2H3
InChIKeyIZLYHPBQPPUYBU-UHFFFAOYSA-N
MW863.03 g/mol
LogP12.84
Rot. Bonds12

About 5-[[3-[1-(3-formyl-1H-indol-2-yl)ethyl]-1H-indol-6-yl]methyl]-2-[1-[5-[3-(hydroxymethyl)-2-(1H-indol-3-ylmethyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-1H-indole-3-carbaldehyde

5-[[3-[1-(3-formyl-1H-indol-2-yl)ethyl]-1H-indol-6-yl]methyl]-2-[1-[5-[3-(hydroxymethyl)-2-(1H-indol-3-ylmethyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-1H-indole-3-carbaldehyde (PubChem CID 153352959) has the molecular formula C57H46N6O3 and a molecular weight of 863.03 g/mol. Its IUPAC name is 5-[[3-[1-(3-formyl-1H-indol-2-yl)ethyl]-1H-indol-6-yl]methyl]-2-[1-[5-[3-(hydroxymethyl)-2-(1H-indol-3-ylmethyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-1H-indole-3-carbaldehyde.

Molecular Properties

Compound Name5-[[3-[1-(3-formyl-1H-indol-2-yl)ethyl]-1H-indol-6-yl]methyl]-2-[1-[5-[3-(hydroxymethyl)-2-(1H-indol-3-ylmethyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-1H-indole-3-carbaldehyde
PubChem CID153352959
Molecular FormulaC57H46N6O3
Molecular Weight863.03 g/mol
Exact Mass862.36
IUPAC Name5-[[3-[1-(3-formyl-1H-indol-2-yl)ethyl]-1H-indol-6-yl]methyl]-2-[1-[5-[3-(hydroxymethyl)-2-(1H-indol-3-ylmethyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-1H-indole-3-carbaldehyde
SMILESCC(c1[nH]c2ccccc2c1C=O)c1c[nH]c2cc(Cc3ccc4[nH]c(C(C)c5c[nH]c6ccc(-c7ccc8[nH]c(Cc9c[nH]c%10ccccc9%10)c(CO)c8c7)cc56)c(C=O)c4c3)ccc12
InChIInChI=1S/C57H46N6O3/c1-31(56-47(29-65)39-8-4-6-10-51(39)62-56)44-26-60-54-21-34(11-15-40(44)54)19-33-12-16-53-41(20-33)48(30-66)57(63-53)32(2)45-27-59-50-17-13-35(22-42(45)50)36-14-18-52-43(23-36)46(28-64)55(61-52)24-37-25-58-49-9-5-3-7-38(37)49/h3-18,20-23,25-27,29-32,58-64H,19,24,28H2,1-2H3
InChIKeyIZLYHPBQPPUYBU-UHFFFAOYSA-N
XLogP12.84
TPSA149.11 Ų
H-Bond Donors7
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500863.03
LogP ≤ 512.84
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[[3-[1-(3-formyl-1H-indol-2-yl)ethyl]-1H-indol-6-yl]methyl]-2-[1-[5-[3-(hydroxymethyl)-2-(1H-indol-3-ylmethyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-1H-indole-3-carbaldehyde with MolForge

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Related Compounds

N-methyl-3-[(2R)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-1H-indole-6-carboxamide;N-methyl-3-[(2S)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-1H-indole-6-carboxamide;N-methyl-3-[3-[(2S)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-1H-indol-6-yl]propanamide;3-[(2R)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-1H-indole-6-carboxylic acid;3-[(2R)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-N-(2,2,2-trifluoroethyl)-1H-indole-6-carboxamide;3-[(2S)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-N-(2,2,2-trifluoroethyl)-1H-indole-6-carboxamide
CID 157776520
[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-(1H-indol-7-yl)methanol;2,2,2-trifluoro-1-[7-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]-1H-indol-3-yl]ethanone
CID 161231270
3-(4,4-Difluorocyclohexyl)-1-[1-(2-hydroxyethyl)-4-(trifluoromethyl)indol-3-yl]propan-1-one;(4,4-difluorocyclohexyl)methanamine;3-(4,4-difluorocyclohexyl)-1-[1-(2-methoxyethyl)-4-(trifluoromethyl)indol-3-yl]propan-1-one;1-(2-methoxyethyl)-4-(trifluoromethyl)indole;1-(2-methoxyethyl)-4-(trifluoromethyl)indole-3-carboxylic acid;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;2,2,2-trifluoro-1-[1-(2-methoxyethyl)-4-(trifluoromethyl)indol-3-yl]ethanone
CID 162112022
methyl 5-amino-3-[1,2,2-tris(5-amino-1H-indol-3-yl)-1-phenylethyl]-1H-indole-4-carboxylate
CID 54102949
1-but-3-enyl-3-cyclohexyl-7-ethenyl-4-methyl-2-phenylindole-6-carboxylic acid;1H-indole
CID 67375811
1-[1-benzyl-5-(dihydroxymethyl)indol-3-yl]ethanone;1-(1-benzyl-5-methylindol-3-yl)ethanone;1-benzyl-5-(methylperoxymethyl)indole;1-[1-benzyl-5-(methylperoxymethyl)indol-3-yl]ethanone;1H-indol-5-ylmethanediol;5-(methylperoxymethyl)-1H-indole
CID 90722680
1-[1-benzyl-5-(dihydroxymethyl)indol-3-yl]ethanone;1-(1-benzyl-5-methylindol-3-yl)ethanone;1-benzyl-5-(methylperoxymethyl)indole;1-[1-benzyl-5-(methylperoxymethyl)indol-3-yl]ethanone;5-(methylperoxymethyl)-1H-indole
CID 91178410
1-[6,6-bis(1H-indol-6-yl)-5,5-bis[2-[4-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]ethynyl]cyclohexa-1,3-dien-1-yl]-2-hydroxy-2-phenylethanone
CID 122688679
[3-[3,3-dimethyl-5-[2-(7-methyl-1H-indol-3-yl)spiro[1,2-dihydroindole-3,1'-cyclohexane]-6-yl]-1,2-dihydroindol-2-yl]-1H-indol-7-yl]methanol
CID 123316960
tris(1H-indole-3-carbonyloxy)stannyl 1H-indole-3-carboxylate
CID 141350104
4-[3-(1-hydroxy-1,3-dihydroisoindol-2-yl)-2-methylphenyl]-2-pyridin-3-yl-1H-indole-7-carboxamide
CID 141436377
12-[4-[7-Carboxy-16-[(propan-2-ylamino)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaen-3-yl]cyclohexyl]-3-cyclohexyl-16-[(dimethylamino)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid
CID 143830831

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[1-(3-formyl-1H-indol-2-yl)ethyl]-1H-indol-6-yl]methyl]-2-[1-[5-[3-(hydroxymethyl)-2-(1H-indol-3-ylmethyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-1H-indole-3-carbaldehyde?
The IUPAC name of 5-[[3-[1-(3-formyl-1H-indol-2-yl)ethyl]-1H-indol-6-yl]methyl]-2-[1-[5-[3-(hydroxymethyl)-2-(1H-indol-3-ylmethyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-1H-indole-3-carbaldehyde (CID 153352959) is 5-[[3-[1-(3-formyl-1H-indol-2-yl)ethyl]-1H-indol-6-yl]methyl]-2-[1-[5-[3-(hydroxymethyl)-2-(1H-indol-3-ylmethyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-1H-indole-3-carbaldehyde.
What is the SMILES notation for 5-[[3-[1-(3-formyl-1H-indol-2-yl)ethyl]-1H-indol-6-yl]methyl]-2-[1-[5-[3-(hydroxymethyl)-2-(1H-indol-3-ylmethyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-1H-indole-3-carbaldehyde?
The canonical SMILES for 5-[[3-[1-(3-formyl-1H-indol-2-yl)ethyl]-1H-indol-6-yl]methyl]-2-[1-[5-[3-(hydroxymethyl)-2-(1H-indol-3-ylmethyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-1H-indole-3-carbaldehyde is CC(c1[nH]c2ccccc2c1C=O)c1c[nH]c2cc(Cc3ccc4[nH]c(C(C)c5c[nH]c6ccc(-c7ccc8[nH]c(Cc9c[nH]c%10ccccc9%10)c(CO)c8c7)cc56)c(C=O)c4c3)ccc12.
What is the InChIKey of 5-[[3-[1-(3-formyl-1H-indol-2-yl)ethyl]-1H-indol-6-yl]methyl]-2-[1-[5-[3-(hydroxymethyl)-2-(1H-indol-3-ylmethyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-1H-indole-3-carbaldehyde?
The InChIKey is IZLYHPBQPPUYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H46N6O3/c1-31(56-47(29-65)39-8-4-6-10-51(39)62-56)44-26-60-54-21-34(11-15-40(44)54)19-33-12-16-53-41(20-33)48(30-66)57(63-53)32(2)45-27-59-50-17-13-35(22-42(45)50)36-14-18-52-43(23-36)46(28-64)55(61-52)24-37-25-58-49-9-5-3-7-38(37)49/h3-18,20-23,25-27,29-32,58-64H,19,24,28H2,1-2H3.
What are the key properties of 5-[[3-[1-(3-formyl-1H-indol-2-yl)ethyl]-1H-indol-6-yl]methyl]-2-[1-[5-[3-(hydroxymethyl)-2-(1H-indol-3-ylmethyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-1H-indole-3-carbaldehyde?
5-[[3-[1-(3-formyl-1H-indol-2-yl)ethyl]-1H-indol-6-yl]methyl]-2-[1-[5-[3-(hydroxymethyl)-2-(1H-indol-3-ylmethyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-1H-indole-3-carbaldehyde has a molecular weight of 863.03 g/mol, XLogP of 12.84, 12 rotatable bonds, 7 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[1-(3-formyl-1H-indol-2-yl)ethyl]-1H-indol-6-yl]methyl]-2-[1-[5-[3-(hydroxymethyl)-2-(1H-indol-3-ylmethyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-1H-indole-3-carbaldehyde is sourced from PubChem (CID 153352959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).