3-[4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]-2,5-dioxopyrrol-3-yl]-N-[3-(2-oxooxolan-3-yl)sulfanylpropyl]-1H-indole-7-carboxamide

C33H33N7O5S — CID 71502451

IUPAC3-[4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]-2,5-dioxopyrrol-3-yl]-N-[3-(2-oxooxolan-3-yl)sulfanylpropyl]-1H-indole-7-carboxamide
SMILESCN1CCN(c2nc(C3=C(c4c[nH]c5c(C(=O)NCCCSC6CCOC6=O)cccc45)C(=O)NC3=O)c3ccccc3n2)CC1
InChIInChI=1S/C33H33N7O5S/c1-39-12-14-40(15-13-39)33-36-23-9-3-2-6-20(23)28(37-33)26-25(30(42)38-31(26)43)22-18-35-27-19(22)7-4-8-21(27)29(41)34-11-5-17-46-24-10-16-45-32(24)44/h2-4,6-9,18,24,35H,5,10-17H2,1H3,(H,34,41)(H,38,42,43)
InChIKeyLWUJSPQNLHYTED-UHFFFAOYSA-N
MW639.74 g/mol
LogP2.60
Rot. Bonds9

About 3-[4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]-2,5-dioxopyrrol-3-yl]-N-[3-(2-oxooxolan-3-yl)sulfanylpropyl]-1H-indole-7-carboxamide

3-[4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]-2,5-dioxopyrrol-3-yl]-N-[3-(2-oxooxolan-3-yl)sulfanylpropyl]-1H-indole-7-carboxamide (PubChem CID 71502451) has the molecular formula C33H33N7O5S and a molecular weight of 639.74 g/mol. Its IUPAC name is 3-[4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]-2,5-dioxopyrrol-3-yl]-N-[3-(2-oxooxolan-3-yl)sulfanylpropyl]-1H-indole-7-carboxamide.

Molecular Properties

Compound Name3-[4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]-2,5-dioxopyrrol-3-yl]-N-[3-(2-oxooxolan-3-yl)sulfanylpropyl]-1H-indole-7-carboxamide
PubChem CID71502451
Molecular FormulaC33H33N7O5S
Molecular Weight639.74 g/mol
Exact Mass639.23
IUPAC Name3-[4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]-2,5-dioxopyrrol-3-yl]-N-[3-(2-oxooxolan-3-yl)sulfanylpropyl]-1H-indole-7-carboxamide
SMILESCN1CCN(c2nc(C3=C(c4c[nH]c5c(C(=O)NCCCSC6CCOC6=O)cccc45)C(=O)NC3=O)c3ccccc3n2)CC1
InChIInChI=1S/C33H33N7O5S/c1-39-12-14-40(15-13-39)33-36-23-9-3-2-6-20(23)28(37-33)26-25(30(42)38-31(26)43)22-18-35-27-19(22)7-4-8-21(27)29(41)34-11-5-17-46-24-10-16-45-32(24)44/h2-4,6-9,18,24,35H,5,10-17H2,1H3,(H,34,41)(H,38,42,43)
InChIKeyLWUJSPQNLHYTED-UHFFFAOYSA-N
XLogP2.60
TPSA149.62 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.74
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]-2,5-dioxopyrrol-3-yl]-N-[3-(2-oxooxolan-3-yl)sulfanylpropyl]-1H-indole-7-carboxamide?
The IUPAC name of 3-[4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]-2,5-dioxopyrrol-3-yl]-N-[3-(2-oxooxolan-3-yl)sulfanylpropyl]-1H-indole-7-carboxamide (CID 71502451) is 3-[4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]-2,5-dioxopyrrol-3-yl]-N-[3-(2-oxooxolan-3-yl)sulfanylpropyl]-1H-indole-7-carboxamide.
What is the SMILES notation for 3-[4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]-2,5-dioxopyrrol-3-yl]-N-[3-(2-oxooxolan-3-yl)sulfanylpropyl]-1H-indole-7-carboxamide?
The canonical SMILES for 3-[4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]-2,5-dioxopyrrol-3-yl]-N-[3-(2-oxooxolan-3-yl)sulfanylpropyl]-1H-indole-7-carboxamide is CN1CCN(c2nc(C3=C(c4c[nH]c5c(C(=O)NCCCSC6CCOC6=O)cccc45)C(=O)NC3=O)c3ccccc3n2)CC1.
What is the InChIKey of 3-[4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]-2,5-dioxopyrrol-3-yl]-N-[3-(2-oxooxolan-3-yl)sulfanylpropyl]-1H-indole-7-carboxamide?
The InChIKey is LWUJSPQNLHYTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N7O5S/c1-39-12-14-40(15-13-39)33-36-23-9-3-2-6-20(23)28(37-33)26-25(30(42)38-31(26)43)22-18-35-27-19(22)7-4-8-21(27)29(41)34-11-5-17-46-24-10-16-45-32(24)44/h2-4,6-9,18,24,35H,5,10-17H2,1H3,(H,34,41)(H,38,42,43).
What are the key properties of 3-[4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]-2,5-dioxopyrrol-3-yl]-N-[3-(2-oxooxolan-3-yl)sulfanylpropyl]-1H-indole-7-carboxamide?
3-[4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]-2,5-dioxopyrrol-3-yl]-N-[3-(2-oxooxolan-3-yl)sulfanylpropyl]-1H-indole-7-carboxamide has a molecular weight of 639.74 g/mol, XLogP of 2.60, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]-2,5-dioxopyrrol-3-yl]-N-[3-(2-oxooxolan-3-yl)sulfanylpropyl]-1H-indole-7-carboxamide is sourced from PubChem (CID 71502451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).