2-[1-(4-methoxyphenyl)-4-methyl-3-oxo-1H-pyrrolo[3,4-b]indol-2-yl]-N-(3-morpholin-4-ylpropyl)acetamide

C27H32N4O4 — CID 50759123

IUPAC2-[1-(4-methoxyphenyl)-4-methyl-3-oxo-1H-pyrrolo[3,4-b]indol-2-yl]-N-(3-morpholin-4-ylpropyl)acetamide
SMILESCOc1ccc(C2c3c(n(C)c4ccccc34)C(=O)N2CC(=O)NCCCN2CCOCC2)cc1
InChIInChI=1S/C27H32N4O4/c1-29-22-7-4-3-6-21(22)24-25(19-8-10-20(34-2)11-9-19)31(27(33)26(24)29)18-23(32)28-12-5-13-30-14-16-35-17-15-30/h3-4,6-11,25H,5,12-18H2,1-2H3,(H,28,32)
InChIKeyWBQAPXUAHRJLHP-UHFFFAOYSA-N
MW476.58 g/mol
LogP2.57
Rot. Bonds8

About 2-[1-(4-methoxyphenyl)-4-methyl-3-oxo-1H-pyrrolo[3,4-b]indol-2-yl]-N-(3-morpholin-4-ylpropyl)acetamide

2-[1-(4-methoxyphenyl)-4-methyl-3-oxo-1H-pyrrolo[3,4-b]indol-2-yl]-N-(3-morpholin-4-ylpropyl)acetamide (PubChem CID 50759123) has the molecular formula C27H32N4O4 and a molecular weight of 476.58 g/mol. Its IUPAC name is 2-[1-(4-methoxyphenyl)-4-methyl-3-oxo-1H-pyrrolo[3,4-b]indol-2-yl]-N-(3-morpholin-4-ylpropyl)acetamide.

Molecular Properties

Compound Name2-[1-(4-methoxyphenyl)-4-methyl-3-oxo-1H-pyrrolo[3,4-b]indol-2-yl]-N-(3-morpholin-4-ylpropyl)acetamide
PubChem CID50759123
Molecular FormulaC27H32N4O4
Molecular Weight476.58 g/mol
Exact Mass476.24
IUPAC Name2-[1-(4-methoxyphenyl)-4-methyl-3-oxo-1H-pyrrolo[3,4-b]indol-2-yl]-N-(3-morpholin-4-ylpropyl)acetamide
SMILESCOc1ccc(C2c3c(n(C)c4ccccc34)C(=O)N2CC(=O)NCCCN2CCOCC2)cc1
InChIInChI=1S/C27H32N4O4/c1-29-22-7-4-3-6-21(22)24-25(19-8-10-20(34-2)11-9-19)31(27(33)26(24)29)18-23(32)28-12-5-13-30-14-16-35-17-15-30/h3-4,6-11,25H,5,12-18H2,1-2H3,(H,28,32)
InChIKeyWBQAPXUAHRJLHP-UHFFFAOYSA-N
XLogP2.57
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(furan-2-ylmethyl)-2-[1-(4-methoxyphenyl)-4-methyl-3-oxo-1H-pyrrolo[3,4-b]indol-2-yl]acetamide
CID 20921032
N-[2-(furan-2-yl)ethyl]-2-[(1S)-1-(4-methoxyphenyl)-4-methyl-3-oxo-1H-pyrrolo[3,4-b]indol-2-yl]acetamide
CID 92706592
N-(2,6-dimethylphenyl)-2-[(1R)-1-(4-methoxyphenyl)-4-methyl-3-oxo-1H-pyrrolo[3,4-b]indol-2-yl]acetamide
CID 92745592
(1R)-1-(4-methoxyphenyl)-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2008057
3-(4-methoxyphenyl)-3-(1-methylindol-3-yl)-N-(3-morpholin-4-ylpropyl)propanamide
CID 42802930
2-[1-(1-methyl-2-phenylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-(3-morpholin-4-ylpropyl)propanamide
CID 3912930
2-[(1S)-1-(1-methyl-2-phenylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 41145284
4-(4-methoxybenzoyl)-1-(3-morpholin-4-ylpropyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione
CID 4757045
2-(3-bromo-2-methylindol-1-yl)-N-(3-morpholin-4-ylpropyl)acetamide
CID 47049412
4-[hydroxy(phenyl)methylidene]-5-(4-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 2907839
3,4-bis(4-methoxyphenyl)-5-(3-morpholin-4-ylpropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858510
(1S)-6-methoxy-1-(4-methoxyphenyl)-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 28835595

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methoxyphenyl)-4-methyl-3-oxo-1H-pyrrolo[3,4-b]indol-2-yl]-N-(3-morpholin-4-ylpropyl)acetamide?
The IUPAC name of 2-[1-(4-methoxyphenyl)-4-methyl-3-oxo-1H-pyrrolo[3,4-b]indol-2-yl]-N-(3-morpholin-4-ylpropyl)acetamide (CID 50759123) is 2-[1-(4-methoxyphenyl)-4-methyl-3-oxo-1H-pyrrolo[3,4-b]indol-2-yl]-N-(3-morpholin-4-ylpropyl)acetamide.
What is the SMILES notation for 2-[1-(4-methoxyphenyl)-4-methyl-3-oxo-1H-pyrrolo[3,4-b]indol-2-yl]-N-(3-morpholin-4-ylpropyl)acetamide?
The canonical SMILES for 2-[1-(4-methoxyphenyl)-4-methyl-3-oxo-1H-pyrrolo[3,4-b]indol-2-yl]-N-(3-morpholin-4-ylpropyl)acetamide is COc1ccc(C2c3c(n(C)c4ccccc34)C(=O)N2CC(=O)NCCCN2CCOCC2)cc1.
What is the InChIKey of 2-[1-(4-methoxyphenyl)-4-methyl-3-oxo-1H-pyrrolo[3,4-b]indol-2-yl]-N-(3-morpholin-4-ylpropyl)acetamide?
The InChIKey is WBQAPXUAHRJLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O4/c1-29-22-7-4-3-6-21(22)24-25(19-8-10-20(34-2)11-9-19)31(27(33)26(24)29)18-23(32)28-12-5-13-30-14-16-35-17-15-30/h3-4,6-11,25H,5,12-18H2,1-2H3,(H,28,32).
What are the key properties of 2-[1-(4-methoxyphenyl)-4-methyl-3-oxo-1H-pyrrolo[3,4-b]indol-2-yl]-N-(3-morpholin-4-ylpropyl)acetamide?
2-[1-(4-methoxyphenyl)-4-methyl-3-oxo-1H-pyrrolo[3,4-b]indol-2-yl]-N-(3-morpholin-4-ylpropyl)acetamide has a molecular weight of 476.58 g/mol, XLogP of 2.57, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methoxyphenyl)-4-methyl-3-oxo-1H-pyrrolo[3,4-b]indol-2-yl]-N-(3-morpholin-4-ylpropyl)acetamide is sourced from PubChem (CID 50759123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).