methyl 4-[[4-[[2-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate

C35H29N7O6 — CID 10770447

IUPACmethyl 4-[[4-[[2-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(NC(=O)c2cc(NC(=O)Cn3cc(C4=C(c5c[nH]c6ccccc56)C(=O)NC4=O)c4ccccc43)cn2C)cn1C
InChIInChI=1S/C35H29N7O6/c1-40-15-19(12-27(40)32(44)38-20-13-28(35(47)48-3)41(2)16-20)37-29(43)18-42-17-24(22-9-5-7-11-26(22)42)31-30(33(45)39-34(31)46)23-14-36-25-10-6-4-8-21(23)25/h4-17,36H,18H2,1-3H3,(H,37,43)(H,38,44)(H,39,45,46)
InChIKeyDWGQPLQKYPXSHE-UHFFFAOYSA-N
MW643.66 g/mol
LogP4.04
Rot. Bonds8

About methyl 4-[[4-[[2-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate

methyl 4-[[4-[[2-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate (PubChem CID 10770447) has the molecular formula C35H29N7O6 and a molecular weight of 643.66 g/mol. Its IUPAC name is methyl 4-[[4-[[2-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[4-[[2-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate
PubChem CID10770447
Molecular FormulaC35H29N7O6
Molecular Weight643.66 g/mol
Exact Mass643.22
IUPAC Namemethyl 4-[[4-[[2-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(NC(=O)c2cc(NC(=O)Cn3cc(C4=C(c5c[nH]c6ccccc56)C(=O)NC4=O)c4ccccc43)cn2C)cn1C
InChIInChI=1S/C35H29N7O6/c1-40-15-19(12-27(40)32(44)38-20-13-28(35(47)48-3)41(2)16-20)37-29(43)18-42-17-24(22-9-5-7-11-26(22)42)31-30(33(45)39-34(31)46)23-14-36-25-10-6-4-8-21(23)25/h4-17,36H,18H2,1-3H3,(H,37,43)(H,38,44)(H,39,45,46)
InChIKeyDWGQPLQKYPXSHE-UHFFFAOYSA-N
XLogP4.04
TPSA161.25 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.66
LogP ≤ 54.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[[2-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-[[4-[[2-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate (CID 10770447) is methyl 4-[[4-[[2-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[[4-[[2-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[[4-[[2-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate is COC(=O)c1cc(NC(=O)c2cc(NC(=O)Cn3cc(C4=C(c5c[nH]c6ccccc56)C(=O)NC4=O)c4ccccc43)cn2C)cn1C.
What is the InChIKey of methyl 4-[[4-[[2-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate?
The InChIKey is DWGQPLQKYPXSHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29N7O6/c1-40-15-19(12-27(40)32(44)38-20-13-28(35(47)48-3)41(2)16-20)37-29(43)18-42-17-24(22-9-5-7-11-26(22)42)31-30(33(45)39-34(31)46)23-14-36-25-10-6-4-8-21(23)25/h4-17,36H,18H2,1-3H3,(H,37,43)(H,38,44)(H,39,45,46).
What are the key properties of methyl 4-[[4-[[2-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate?
methyl 4-[[4-[[2-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate has a molecular weight of 643.66 g/mol, XLogP of 4.04, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[[2-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 10770447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).