methyl (2R)-3-(1H-indol-3-yl)-2-[[2-[3-[4-(1H-indol-3-yl)-1-methyl-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]propanoate

C35H29N5O5 — CID 52948045

IUPACmethyl (2R)-3-(1H-indol-3-yl)-2-[[2-[3-[4-(1H-indol-3-yl)-1-methyl-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]propanoate
SMILESCOC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)Cn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)N(C)C2=O)c2ccccc21
InChIInChI=1S/C35H29N5O5/c1-39-33(42)31(24-17-37-27-13-7-4-10-22(24)27)32(34(39)43)25-18-40(29-14-8-5-11-23(25)29)19-30(41)38-28(35(44)45-2)15-20-16-36-26-12-6-3-9-21(20)26/h3-14,16-18,28,36-37H,15,19H2,1-2H3,(H,38,41)/t28-/m1/s1
InChIKeyDORDKGLPKZVRDE-MUUNZHRXSA-N
MW599.65 g/mol
LogP4.41
Rot. Bonds8

About methyl (2R)-3-(1H-indol-3-yl)-2-[[2-[3-[4-(1H-indol-3-yl)-1-methyl-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]propanoate

methyl (2R)-3-(1H-indol-3-yl)-2-[[2-[3-[4-(1H-indol-3-yl)-1-methyl-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]propanoate (PubChem CID 52948045) has the molecular formula C35H29N5O5 and a molecular weight of 599.65 g/mol. Its IUPAC name is methyl (2R)-3-(1H-indol-3-yl)-2-[[2-[3-[4-(1H-indol-3-yl)-1-methyl-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-3-(1H-indol-3-yl)-2-[[2-[3-[4-(1H-indol-3-yl)-1-methyl-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]propanoate
PubChem CID52948045
Molecular FormulaC35H29N5O5
Molecular Weight599.65 g/mol
Exact Mass599.22
IUPAC Namemethyl (2R)-3-(1H-indol-3-yl)-2-[[2-[3-[4-(1H-indol-3-yl)-1-methyl-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]propanoate
SMILESCOC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)Cn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)N(C)C2=O)c2ccccc21
InChIInChI=1S/C35H29N5O5/c1-39-33(42)31(24-17-37-27-13-7-4-10-22(24)27)32(34(39)43)25-18-40(29-14-8-5-11-23(25)29)19-30(41)38-28(35(44)45-2)15-20-16-36-26-12-6-3-9-21(20)26/h3-14,16-18,28,36-37H,15,19H2,1-2H3,(H,38,41)/t28-/m1/s1
InChIKeyDORDKGLPKZVRDE-MUUNZHRXSA-N
XLogP4.41
TPSA129.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.65
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2R)-3-(1H-indol-3-yl)-2-[[2-[3-[4-(1H-indol-3-yl)-1-methyl-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-(1H-indol-3-yl)-2-[[2-[3-[4-(1H-indol-3-yl)-1-methyl-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]propanoate?
The IUPAC name of methyl (2R)-3-(1H-indol-3-yl)-2-[[2-[3-[4-(1H-indol-3-yl)-1-methyl-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]propanoate (CID 52948045) is methyl (2R)-3-(1H-indol-3-yl)-2-[[2-[3-[4-(1H-indol-3-yl)-1-methyl-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]propanoate.
What is the SMILES notation for methyl (2R)-3-(1H-indol-3-yl)-2-[[2-[3-[4-(1H-indol-3-yl)-1-methyl-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]propanoate?
The canonical SMILES for methyl (2R)-3-(1H-indol-3-yl)-2-[[2-[3-[4-(1H-indol-3-yl)-1-methyl-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]propanoate is COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)Cn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)N(C)C2=O)c2ccccc21.
What is the InChIKey of methyl (2R)-3-(1H-indol-3-yl)-2-[[2-[3-[4-(1H-indol-3-yl)-1-methyl-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]propanoate?
The InChIKey is DORDKGLPKZVRDE-MUUNZHRXSA-N. The full InChI is InChI=1S/C35H29N5O5/c1-39-33(42)31(24-17-37-27-13-7-4-10-22(24)27)32(34(39)43)25-18-40(29-14-8-5-11-23(25)29)19-30(41)38-28(35(44)45-2)15-20-16-36-26-12-6-3-9-21(20)26/h3-14,16-18,28,36-37H,15,19H2,1-2H3,(H,38,41)/t28-/m1/s1.
What are the key properties of methyl (2R)-3-(1H-indol-3-yl)-2-[[2-[3-[4-(1H-indol-3-yl)-1-methyl-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]propanoate?
methyl (2R)-3-(1H-indol-3-yl)-2-[[2-[3-[4-(1H-indol-3-yl)-1-methyl-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]propanoate has a molecular weight of 599.65 g/mol, XLogP of 4.41, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-(1H-indol-3-yl)-2-[[2-[3-[4-(1H-indol-3-yl)-1-methyl-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]propanoate is sourced from PubChem (CID 52948045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).