3-[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-5-iodo-3-(4-methoxyphenyl)-1H-indol-2-one

C31H35IN2O4 — CID 73346440

IUPAC3-[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-5-iodo-3-(4-methoxyphenyl)-1H-indol-2-one
SMILESCOc1ccc(C2(c3cc(C(C)(C)C)ccc3OCCN3CCOCC3)C(=O)Nc3ccc(I)cc32)cc1
InChIInChI=1S/C31H35IN2O4/c1-30(2,3)22-7-12-28(38-18-15-34-13-16-37-17-14-34)26(19-22)31(21-5-9-24(36-4)10-6-21)25-20-23(32)8-11-27(25)33-29(31)35/h5-12,19-20H,13-18H2,1-4H3,(H,33,35)
InChIKeyBXPQHWCRILDSCP-UHFFFAOYSA-N
MW626.54 g/mol
LogP5.59
Rot. Bonds7

About 3-[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-5-iodo-3-(4-methoxyphenyl)-1H-indol-2-one

3-[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-5-iodo-3-(4-methoxyphenyl)-1H-indol-2-one (PubChem CID 73346440) has the molecular formula C31H35IN2O4 and a molecular weight of 626.54 g/mol. Its IUPAC name is 3-[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-5-iodo-3-(4-methoxyphenyl)-1H-indol-2-one.

Molecular Properties

Compound Name3-[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-5-iodo-3-(4-methoxyphenyl)-1H-indol-2-one
PubChem CID73346440
Molecular FormulaC31H35IN2O4
Molecular Weight626.54 g/mol
Exact Mass626.16
IUPAC Name3-[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-5-iodo-3-(4-methoxyphenyl)-1H-indol-2-one
SMILESCOc1ccc(C2(c3cc(C(C)(C)C)ccc3OCCN3CCOCC3)C(=O)Nc3ccc(I)cc32)cc1
InChIInChI=1S/C31H35IN2O4/c1-30(2,3)22-7-12-28(38-18-15-34-13-16-37-17-14-34)26(19-22)31(21-5-9-24(36-4)10-6-21)25-20-23(32)8-11-27(25)33-29(31)35/h5-12,19-20H,13-18H2,1-4H3,(H,33,35)
InChIKeyBXPQHWCRILDSCP-UHFFFAOYSA-N
XLogP5.59
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.54
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-5-iodo-3-(4-methoxyphenyl)-1H-indol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-5-iodo-3-(4-methoxyphenyl)-1H-indol-2-one?
The IUPAC name of 3-[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-5-iodo-3-(4-methoxyphenyl)-1H-indol-2-one (CID 73346440) is 3-[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-5-iodo-3-(4-methoxyphenyl)-1H-indol-2-one.
What is the SMILES notation for 3-[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-5-iodo-3-(4-methoxyphenyl)-1H-indol-2-one?
The canonical SMILES for 3-[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-5-iodo-3-(4-methoxyphenyl)-1H-indol-2-one is COc1ccc(C2(c3cc(C(C)(C)C)ccc3OCCN3CCOCC3)C(=O)Nc3ccc(I)cc32)cc1.
What is the InChIKey of 3-[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-5-iodo-3-(4-methoxyphenyl)-1H-indol-2-one?
The InChIKey is BXPQHWCRILDSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35IN2O4/c1-30(2,3)22-7-12-28(38-18-15-34-13-16-37-17-14-34)26(19-22)31(21-5-9-24(36-4)10-6-21)25-20-23(32)8-11-27(25)33-29(31)35/h5-12,19-20H,13-18H2,1-4H3,(H,33,35).
What are the key properties of 3-[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-5-iodo-3-(4-methoxyphenyl)-1H-indol-2-one?
3-[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-5-iodo-3-(4-methoxyphenyl)-1H-indol-2-one has a molecular weight of 626.54 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-5-iodo-3-(4-methoxyphenyl)-1H-indol-2-one is sourced from PubChem (CID 73346440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).