oxolan-2-ylmethyl 3-[4-[1-[3-(dimethylamino)propyl]indol-3-yl]-2,5-dioxopyrrol-3-yl]-1H-indole-7-carboxylate

C31H32N4O5 — CID 71502409

IUPACoxolan-2-ylmethyl 3-[4-[1-[3-(dimethylamino)propyl]indol-3-yl]-2,5-dioxopyrrol-3-yl]-1H-indole-7-carboxylate
SMILESCN(C)CCCn1cc(C2=C(c3c[nH]c4c(C(=O)OCC5CCCO5)cccc34)C(=O)NC2=O)c2ccccc21
InChIInChI=1S/C31H32N4O5/c1-34(2)13-7-14-35-17-24(20-9-3-4-12-25(20)35)27-26(29(36)33-30(27)37)23-16-32-28-21(23)10-5-11-22(28)31(38)40-18-19-8-6-15-39-19/h3-5,9-12,16-17,19,32H,6-8,13-15,18H2,1-2H3,(H,33,36,37)
InChIKeyZJBRVRSSEPVFIY-UHFFFAOYSA-N
MW540.62 g/mol
LogP3.98
Rot. Bonds9

About oxolan-2-ylmethyl 3-[4-[1-[3-(dimethylamino)propyl]indol-3-yl]-2,5-dioxopyrrol-3-yl]-1H-indole-7-carboxylate

oxolan-2-ylmethyl 3-[4-[1-[3-(dimethylamino)propyl]indol-3-yl]-2,5-dioxopyrrol-3-yl]-1H-indole-7-carboxylate (PubChem CID 71502409) has the molecular formula C31H32N4O5 and a molecular weight of 540.62 g/mol. Its IUPAC name is oxolan-2-ylmethyl 3-[4-[1-[3-(dimethylamino)propyl]indol-3-yl]-2,5-dioxopyrrol-3-yl]-1H-indole-7-carboxylate.

Molecular Properties

Compound Nameoxolan-2-ylmethyl 3-[4-[1-[3-(dimethylamino)propyl]indol-3-yl]-2,5-dioxopyrrol-3-yl]-1H-indole-7-carboxylate
PubChem CID71502409
Molecular FormulaC31H32N4O5
Molecular Weight540.62 g/mol
Exact Mass540.24
IUPAC Nameoxolan-2-ylmethyl 3-[4-[1-[3-(dimethylamino)propyl]indol-3-yl]-2,5-dioxopyrrol-3-yl]-1H-indole-7-carboxylate
SMILESCN(C)CCCn1cc(C2=C(c3c[nH]c4c(C(=O)OCC5CCCO5)cccc34)C(=O)NC2=O)c2ccccc21
InChIInChI=1S/C31H32N4O5/c1-34(2)13-7-14-35-17-24(20-9-3-4-12-25(20)35)27-26(29(36)33-30(27)37)23-16-32-28-21(23)10-5-11-22(28)31(38)40-18-19-8-6-15-39-19/h3-5,9-12,16-17,19,32H,6-8,13-15,18H2,1-2H3,(H,33,36,37)
InChIKeyZJBRVRSSEPVFIY-UHFFFAOYSA-N
XLogP3.98
TPSA105.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.62
LogP ≤ 53.98
H-Bond Donors ≤ 52
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 oxolan-2-ylmethyl 3-[4-[1-[3-(dimethylamino)propyl]indol-3-yl]-2,5-dioxopyrrol-3-yl]-1H-indole-7-carboxylate?
The IUPAC name of oxolan-2-ylmethyl 3-[4-[1-[3-(dimethylamino)propyl]indol-3-yl]-2,5-dioxopyrrol-3-yl]-1H-indole-7-carboxylate (CID 71502409) is oxolan-2-ylmethyl 3-[4-[1-[3-(dimethylamino)propyl]indol-3-yl]-2,5-dioxopyrrol-3-yl]-1H-indole-7-carboxylate.
What is the SMILES notation for oxolan-2-ylmethyl 3-[4-[1-[3-(dimethylamino)propyl]indol-3-yl]-2,5-dioxopyrrol-3-yl]-1H-indole-7-carboxylate?
The canonical SMILES for oxolan-2-ylmethyl 3-[4-[1-[3-(dimethylamino)propyl]indol-3-yl]-2,5-dioxopyrrol-3-yl]-1H-indole-7-carboxylate is CN(C)CCCn1cc(C2=C(c3c[nH]c4c(C(=O)OCC5CCCO5)cccc34)C(=O)NC2=O)c2ccccc21.
What is the InChIKey of oxolan-2-ylmethyl 3-[4-[1-[3-(dimethylamino)propyl]indol-3-yl]-2,5-dioxopyrrol-3-yl]-1H-indole-7-carboxylate?
The InChIKey is ZJBRVRSSEPVFIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O5/c1-34(2)13-7-14-35-17-24(20-9-3-4-12-25(20)35)27-26(29(36)33-30(27)37)23-16-32-28-21(23)10-5-11-22(28)31(38)40-18-19-8-6-15-39-19/h3-5,9-12,16-17,19,32H,6-8,13-15,18H2,1-2H3,(H,33,36,37).
What are the key properties of oxolan-2-ylmethyl 3-[4-[1-[3-(dimethylamino)propyl]indol-3-yl]-2,5-dioxopyrrol-3-yl]-1H-indole-7-carboxylate?
oxolan-2-ylmethyl 3-[4-[1-[3-(dimethylamino)propyl]indol-3-yl]-2,5-dioxopyrrol-3-yl]-1H-indole-7-carboxylate has a molecular weight of 540.62 g/mol, XLogP of 3.98, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-2-ylmethyl 3-[4-[1-[3-(dimethylamino)propyl]indol-3-yl]-2,5-dioxopyrrol-3-yl]-1H-indole-7-carboxylate is sourced from PubChem (CID 71502409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).