N-[3-[4-[5-acetamido-1-(3-ethoxy-2-hydroxypropyl)indol-3-yl]-2,5-dioxopyrrol-3-yl]-1H-indol-5-yl]acetamide

C29H29N5O6 — CID 22409300

IUPACN-[3-[4-[5-acetamido-1-(3-ethoxy-2-hydroxypropyl)indol-3-yl]-2,5-dioxopyrrol-3-yl]-1H-indol-5-yl]acetamide
SMILESCCOCC(O)Cn1cc(C2=C(c3c[nH]c4ccc(NC(C)=O)cc34)C(=O)NC2=O)c2cc(NC(C)=O)ccc21
InChIInChI=1S/C29H29N5O6/c1-4-40-14-19(37)12-34-13-23(21-10-18(32-16(3)36)6-8-25(21)34)27-26(28(38)33-29(27)39)22-11-30-24-7-5-17(9-20(22)24)31-15(2)35/h5-11,13,19,30,37H,4,12,14H2,1-3H3,(H,31,35)(H,32,36)(H,33,38,39)
InChIKeyPQDXZWAOUFGHSB-UHFFFAOYSA-N
MW543.58 g/mol
LogP3.00
Rot. Bonds9

About N-[3-[4-[5-acetamido-1-(3-ethoxy-2-hydroxypropyl)indol-3-yl]-2,5-dioxopyrrol-3-yl]-1H-indol-5-yl]acetamide

N-[3-[4-[5-acetamido-1-(3-ethoxy-2-hydroxypropyl)indol-3-yl]-2,5-dioxopyrrol-3-yl]-1H-indol-5-yl]acetamide (PubChem CID 22409300) has the molecular formula C29H29N5O6 and a molecular weight of 543.58 g/mol. Its IUPAC name is N-[3-[4-[5-acetamido-1-(3-ethoxy-2-hydroxypropyl)indol-3-yl]-2,5-dioxopyrrol-3-yl]-1H-indol-5-yl]acetamide.

Molecular Properties

Compound NameN-[3-[4-[5-acetamido-1-(3-ethoxy-2-hydroxypropyl)indol-3-yl]-2,5-dioxopyrrol-3-yl]-1H-indol-5-yl]acetamide
PubChem CID22409300
Molecular FormulaC29H29N5O6
Molecular Weight543.58 g/mol
Exact Mass543.21
IUPAC NameN-[3-[4-[5-acetamido-1-(3-ethoxy-2-hydroxypropyl)indol-3-yl]-2,5-dioxopyrrol-3-yl]-1H-indol-5-yl]acetamide
SMILESCCOCC(O)Cn1cc(C2=C(c3c[nH]c4ccc(NC(C)=O)cc34)C(=O)NC2=O)c2cc(NC(C)=O)ccc21
InChIInChI=1S/C29H29N5O6/c1-4-40-14-19(37)12-34-13-23(21-10-18(32-16(3)36)6-8-25(21)34)27-26(28(38)33-29(27)39)22-11-30-24-7-5-17(9-20(22)24)31-15(2)35/h5-11,13,19,30,37H,4,12,14H2,1-3H3,(H,31,35)(H,32,36)(H,33,38,39)
InChIKeyPQDXZWAOUFGHSB-UHFFFAOYSA-N
XLogP3.00
TPSA154.55 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.58
LogP ≤ 53.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[5-acetamido-1-(3-ethoxy-2-hydroxypropyl)indol-3-yl]-2,5-dioxopyrrol-3-yl]-1H-indol-5-yl]acetamide?
The IUPAC name of N-[3-[4-[5-acetamido-1-(3-ethoxy-2-hydroxypropyl)indol-3-yl]-2,5-dioxopyrrol-3-yl]-1H-indol-5-yl]acetamide (CID 22409300) is N-[3-[4-[5-acetamido-1-(3-ethoxy-2-hydroxypropyl)indol-3-yl]-2,5-dioxopyrrol-3-yl]-1H-indol-5-yl]acetamide.
What is the SMILES notation for N-[3-[4-[5-acetamido-1-(3-ethoxy-2-hydroxypropyl)indol-3-yl]-2,5-dioxopyrrol-3-yl]-1H-indol-5-yl]acetamide?
The canonical SMILES for N-[3-[4-[5-acetamido-1-(3-ethoxy-2-hydroxypropyl)indol-3-yl]-2,5-dioxopyrrol-3-yl]-1H-indol-5-yl]acetamide is CCOCC(O)Cn1cc(C2=C(c3c[nH]c4ccc(NC(C)=O)cc34)C(=O)NC2=O)c2cc(NC(C)=O)ccc21.
What is the InChIKey of N-[3-[4-[5-acetamido-1-(3-ethoxy-2-hydroxypropyl)indol-3-yl]-2,5-dioxopyrrol-3-yl]-1H-indol-5-yl]acetamide?
The InChIKey is PQDXZWAOUFGHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O6/c1-4-40-14-19(37)12-34-13-23(21-10-18(32-16(3)36)6-8-25(21)34)27-26(28(38)33-29(27)39)22-11-30-24-7-5-17(9-20(22)24)31-15(2)35/h5-11,13,19,30,37H,4,12,14H2,1-3H3,(H,31,35)(H,32,36)(H,33,38,39).
What are the key properties of N-[3-[4-[5-acetamido-1-(3-ethoxy-2-hydroxypropyl)indol-3-yl]-2,5-dioxopyrrol-3-yl]-1H-indol-5-yl]acetamide?
N-[3-[4-[5-acetamido-1-(3-ethoxy-2-hydroxypropyl)indol-3-yl]-2,5-dioxopyrrol-3-yl]-1H-indol-5-yl]acetamide has a molecular weight of 543.58 g/mol, XLogP of 3.00, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[5-acetamido-1-(3-ethoxy-2-hydroxypropyl)indol-3-yl]-2,5-dioxopyrrol-3-yl]-1H-indol-5-yl]acetamide is sourced from PubChem (CID 22409300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).