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

C26H25N3O4 — CID 92706592

IUPACN-[2-(furan-2-yl)ethyl]-2-[(1S)-1-(4-methoxyphenyl)-4-methyl-3-oxo-1H-pyrrolo[3,4-b]indol-2-yl]acetamide
SMILESCOc1ccc([C@H]2c3c(n(C)c4ccccc34)C(=O)N2CC(=O)NCCc2ccco2)cc1
InChIInChI=1S/C26H25N3O4/c1-28-21-8-4-3-7-20(21)23-24(17-9-11-18(32-2)12-10-17)29(26(31)25(23)28)16-22(30)27-14-13-19-6-5-15-33-19/h3-12,15,24H,13-14,16H2,1-2H3,(H,27,30)/t24-/m0/s1
InChIKeyBREUXNULCLKYOS-DEOSSOPVSA-N
MW443.50 g/mol
LogP3.68
Rot. Bonds7

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

N-[2-(furan-2-yl)ethyl]-2-[(1S)-1-(4-methoxyphenyl)-4-methyl-3-oxo-1H-pyrrolo[3,4-b]indol-2-yl]acetamide (PubChem CID 92706592) has the molecular formula C26H25N3O4 and a molecular weight of 443.50 g/mol. Its IUPAC name is N-[2-(furan-2-yl)ethyl]-2-[(1S)-1-(4-methoxyphenyl)-4-methyl-3-oxo-1H-pyrrolo[3,4-b]indol-2-yl]acetamide.

Molecular Properties

Compound NameN-[2-(furan-2-yl)ethyl]-2-[(1S)-1-(4-methoxyphenyl)-4-methyl-3-oxo-1H-pyrrolo[3,4-b]indol-2-yl]acetamide
PubChem CID92706592
Molecular FormulaC26H25N3O4
Molecular Weight443.50 g/mol
Exact Mass443.18
IUPAC NameN-[2-(furan-2-yl)ethyl]-2-[(1S)-1-(4-methoxyphenyl)-4-methyl-3-oxo-1H-pyrrolo[3,4-b]indol-2-yl]acetamide
SMILESCOc1ccc([C@H]2c3c(n(C)c4ccccc34)C(=O)N2CC(=O)NCCc2ccco2)cc1
InChIInChI=1S/C26H25N3O4/c1-28-21-8-4-3-7-20(21)23-24(17-9-11-18(32-2)12-10-17)29(26(31)25(23)28)16-22(30)27-14-13-19-6-5-15-33-19/h3-12,15,24H,13-14,16H2,1-2H3,(H,27,30)/t24-/m0/s1
InChIKeyBREUXNULCLKYOS-DEOSSOPVSA-N
XLogP3.68
TPSA76.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', '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
2-[1-(4-methoxyphenyl)-4-methyl-3-oxo-1H-pyrrolo[3,4-b]indol-2-yl]-N-(3-morpholin-4-ylpropyl)acetamide
CID 50759123
N-(2,6-dimethylphenyl)-2-[(1R)-1-(4-methoxyphenyl)-4-methyl-3-oxo-1H-pyrrolo[3,4-b]indol-2-yl]acetamide
CID 92745592
2-[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 11957189
2-[3-(furan-2-ylmethyl)-2,4-dioxoquinazolin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 6502140
2-[1-(1-methyl-2-phenylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-propylacetamide
CID 3331200
N-[2-(furan-2-yl)ethyl]-3-indol-1-ylpropanamide
CID 18111353
N-(furan-2-ylmethyl)-5-[1-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]pentanamide
CID 75545209
N-(furan-2-ylmethyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]acetamide
CID 18569433
N-(furan-2-ylmethyl)-2-[(4S)-1-[2-(4-methoxyphenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]acetamide
CID 75491512
2-(3-benzyl-8-methoxy-5-methyl-2,4-dioxopyrimido[5,4-b]indol-1-yl)-N-(furan-2-ylmethyl)acetamide
CID 22424071
2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(furan-2-yl)ethyl]acetamide
CID 118758756

Frequently Asked Questions

What is the IUPAC name of N-[2-(furan-2-yl)ethyl]-2-[(1S)-1-(4-methoxyphenyl)-4-methyl-3-oxo-1H-pyrrolo[3,4-b]indol-2-yl]acetamide?
The IUPAC name of 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) is N-[2-(furan-2-yl)ethyl]-2-[(1S)-1-(4-methoxyphenyl)-4-methyl-3-oxo-1H-pyrrolo[3,4-b]indol-2-yl]acetamide.
What is the SMILES notation for N-[2-(furan-2-yl)ethyl]-2-[(1S)-1-(4-methoxyphenyl)-4-methyl-3-oxo-1H-pyrrolo[3,4-b]indol-2-yl]acetamide?
The canonical SMILES for N-[2-(furan-2-yl)ethyl]-2-[(1S)-1-(4-methoxyphenyl)-4-methyl-3-oxo-1H-pyrrolo[3,4-b]indol-2-yl]acetamide is COc1ccc([C@H]2c3c(n(C)c4ccccc34)C(=O)N2CC(=O)NCCc2ccco2)cc1.
What is the InChIKey of N-[2-(furan-2-yl)ethyl]-2-[(1S)-1-(4-methoxyphenyl)-4-methyl-3-oxo-1H-pyrrolo[3,4-b]indol-2-yl]acetamide?
The InChIKey is BREUXNULCLKYOS-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H25N3O4/c1-28-21-8-4-3-7-20(21)23-24(17-9-11-18(32-2)12-10-17)29(26(31)25(23)28)16-22(30)27-14-13-19-6-5-15-33-19/h3-12,15,24H,13-14,16H2,1-2H3,(H,27,30)/t24-/m0/s1.
What are the key properties of N-[2-(furan-2-yl)ethyl]-2-[(1S)-1-(4-methoxyphenyl)-4-methyl-3-oxo-1H-pyrrolo[3,4-b]indol-2-yl]acetamide?
N-[2-(furan-2-yl)ethyl]-2-[(1S)-1-(4-methoxyphenyl)-4-methyl-3-oxo-1H-pyrrolo[3,4-b]indol-2-yl]acetamide has a molecular weight of 443.50 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(furan-2-yl)ethyl]-2-[(1S)-1-(4-methoxyphenyl)-4-methyl-3-oxo-1H-pyrrolo[3,4-b]indol-2-yl]acetamide is sourced from PubChem (CID 92706592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).