1-[3-[(2Z)-5-(1-acetylindol-3-yl)-2-[[3,5-bis(1-acetylindol-3-yl)-1H-pyrrol-2-yl]methylidene]pyrrol-3-yl]indol-1-yl]ethanone

C49H36N6O4 — CID 10533220

IUPAC1-[3-[(2Z)-5-(1-acetylindol-3-yl)-2-[[3,5-bis(1-acetylindol-3-yl)-1H-pyrrol-2-yl]methylidene]pyrrol-3-yl]indol-1-yl]ethanone
SMILESCC(=O)n1cc(C2=CC(c3cn(C(C)=O)c4ccccc34)=N/C2=C\c2[nH]c(-c3cn(C(C)=O)c4ccccc34)cc2-c2cn(C(C)=O)c3ccccc23)c2ccccc21
InChIInChI=1S/C49H36N6O4/c1-28(56)52-24-38(32-13-5-9-17-46(32)52)36-21-42(40-26-54(30(3)58)48-19-11-7-15-34(40)48)50-44(36)23-45-37(39-25-53(29(2)57)47-18-10-6-14-33(39)47)22-43(51-45)41-27-55(31(4)59)49-20-12-8-16-35(41)49/h5-27,50H,1-4H3/b45-23-
InChIKeyMVOGPBHNHNDWSX-YYLPMUHZSA-N
MW772.87 g/mol
LogP10.74
Rot. Bonds5

About 1-[3-[(2Z)-5-(1-acetylindol-3-yl)-2-[[3,5-bis(1-acetylindol-3-yl)-1H-pyrrol-2-yl]methylidene]pyrrol-3-yl]indol-1-yl]ethanone

1-[3-[(2Z)-5-(1-acetylindol-3-yl)-2-[[3,5-bis(1-acetylindol-3-yl)-1H-pyrrol-2-yl]methylidene]pyrrol-3-yl]indol-1-yl]ethanone (PubChem CID 10533220) has the molecular formula C49H36N6O4 and a molecular weight of 772.87 g/mol. Its IUPAC name is 1-[3-[(2Z)-5-(1-acetylindol-3-yl)-2-[[3,5-bis(1-acetylindol-3-yl)-1H-pyrrol-2-yl]methylidene]pyrrol-3-yl]indol-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[(2Z)-5-(1-acetylindol-3-yl)-2-[[3,5-bis(1-acetylindol-3-yl)-1H-pyrrol-2-yl]methylidene]pyrrol-3-yl]indol-1-yl]ethanone
PubChem CID10533220
Molecular FormulaC49H36N6O4
Molecular Weight772.87 g/mol
Exact Mass772.28
IUPAC Name1-[3-[(2Z)-5-(1-acetylindol-3-yl)-2-[[3,5-bis(1-acetylindol-3-yl)-1H-pyrrol-2-yl]methylidene]pyrrol-3-yl]indol-1-yl]ethanone
SMILESCC(=O)n1cc(C2=CC(c3cn(C(C)=O)c4ccccc34)=N/C2=C\c2[nH]c(-c3cn(C(C)=O)c4ccccc34)cc2-c2cn(C(C)=O)c3ccccc23)c2ccccc21
InChIInChI=1S/C49H36N6O4/c1-28(56)52-24-38(32-13-5-9-17-46(32)52)36-21-42(40-26-54(30(3)58)48-19-11-7-15-34(40)48)50-44(36)23-45-37(39-25-53(29(2)57)47-18-10-6-14-33(39)47)22-43(51-45)41-27-55(31(4)59)49-20-12-8-16-35(41)49/h5-27,50H,1-4H3/b45-23-
InChIKeyMVOGPBHNHNDWSX-YYLPMUHZSA-N
XLogP10.74
TPSA116.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.87
LogP ≤ 510.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[3-[(2Z)-5-(1-acetylindol-3-yl)-2-[[3,5-bis(1-acetylindol-3-yl)-1H-pyrrol-2-yl]methylidene]pyrrol-3-yl]indol-1-yl]ethanone with MolForge

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Related Compounds

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AwFwLL-NH2
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bisindolylmaleimide II
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wFwLL-NH2
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Spantide I
CID 25079075
[D-Arg1,D-Phe5,D-Trp7,9,Leu11]-substance P
CID 25091011
KwFwLL-NH2
CID 44576247
3-(1H-indol-3-yl)-4-{1-[2-(1-methylpyrrolidin-2-yl)ethyl]-1H-indol-3-yl}-1H-pyrrole-2,5-dione
CID 448642
3-(1H-indol-3-yl)-4-(1-(2-((2S)-1-methylpyrrolidinyl)ethyl)-1H-indol-3-yl)-1H-pyrrole-2,5-dione
CID 448943
Omiganan
CID 16131445
Cationic Antimicrobial Peptide
CID 18628287
Omiganan Pentahydrochloride
CID 16131446

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2Z)-5-(1-acetylindol-3-yl)-2-[[3,5-bis(1-acetylindol-3-yl)-1H-pyrrol-2-yl]methylidene]pyrrol-3-yl]indol-1-yl]ethanone?
The IUPAC name of 1-[3-[(2Z)-5-(1-acetylindol-3-yl)-2-[[3,5-bis(1-acetylindol-3-yl)-1H-pyrrol-2-yl]methylidene]pyrrol-3-yl]indol-1-yl]ethanone (CID 10533220) is 1-[3-[(2Z)-5-(1-acetylindol-3-yl)-2-[[3,5-bis(1-acetylindol-3-yl)-1H-pyrrol-2-yl]methylidene]pyrrol-3-yl]indol-1-yl]ethanone.
What is the SMILES notation for 1-[3-[(2Z)-5-(1-acetylindol-3-yl)-2-[[3,5-bis(1-acetylindol-3-yl)-1H-pyrrol-2-yl]methylidene]pyrrol-3-yl]indol-1-yl]ethanone?
The canonical SMILES for 1-[3-[(2Z)-5-(1-acetylindol-3-yl)-2-[[3,5-bis(1-acetylindol-3-yl)-1H-pyrrol-2-yl]methylidene]pyrrol-3-yl]indol-1-yl]ethanone is CC(=O)n1cc(C2=CC(c3cn(C(C)=O)c4ccccc34)=N/C2=C\c2[nH]c(-c3cn(C(C)=O)c4ccccc34)cc2-c2cn(C(C)=O)c3ccccc23)c2ccccc21.
What is the InChIKey of 1-[3-[(2Z)-5-(1-acetylindol-3-yl)-2-[[3,5-bis(1-acetylindol-3-yl)-1H-pyrrol-2-yl]methylidene]pyrrol-3-yl]indol-1-yl]ethanone?
The InChIKey is MVOGPBHNHNDWSX-YYLPMUHZSA-N. The full InChI is InChI=1S/C49H36N6O4/c1-28(56)52-24-38(32-13-5-9-17-46(32)52)36-21-42(40-26-54(30(3)58)48-19-11-7-15-34(40)48)50-44(36)23-45-37(39-25-53(29(2)57)47-18-10-6-14-33(39)47)22-43(51-45)41-27-55(31(4)59)49-20-12-8-16-35(41)49/h5-27,50H,1-4H3/b45-23-.
What are the key properties of 1-[3-[(2Z)-5-(1-acetylindol-3-yl)-2-[[3,5-bis(1-acetylindol-3-yl)-1H-pyrrol-2-yl]methylidene]pyrrol-3-yl]indol-1-yl]ethanone?
1-[3-[(2Z)-5-(1-acetylindol-3-yl)-2-[[3,5-bis(1-acetylindol-3-yl)-1H-pyrrol-2-yl]methylidene]pyrrol-3-yl]indol-1-yl]ethanone has a molecular weight of 772.87 g/mol, XLogP of 10.74, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2Z)-5-(1-acetylindol-3-yl)-2-[[3,5-bis(1-acetylindol-3-yl)-1H-pyrrol-2-yl]methylidene]pyrrol-3-yl]indol-1-yl]ethanone is sourced from PubChem (CID 10533220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).