N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide

C28H31N3O5 — CID 55344789

IUPACN-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
SMILESCOc1cccc(C(CNC(=O)CN2C(=O)C3CCCCC3C2=O)c2c[nH]c3ccccc23)c1OC
InChIInChI=1S/C28H31N3O5/c1-35-24-13-7-11-18(26(24)36-2)22(21-14-29-23-12-6-5-8-17(21)23)15-30-25(32)16-31-27(33)19-9-3-4-10-20(19)28(31)34/h5-8,11-14,19-20,22,29H,3-4,9-10,15-16H2,1-2H3,(H,30,32)
InChIKeyAXGQBQDVMUWIRD-UHFFFAOYSA-N
MW489.57 g/mol
LogP3.61
Rot. Bonds8

About N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide

N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide (PubChem CID 55344789) has the molecular formula C28H31N3O5 and a molecular weight of 489.57 g/mol. Its IUPAC name is N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide.

Molecular Properties

Compound NameN-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
PubChem CID55344789
Molecular FormulaC28H31N3O5
Molecular Weight489.57 g/mol
Exact Mass489.23
IUPAC NameN-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
SMILESCOc1cccc(C(CNC(=O)CN2C(=O)C3CCCCC3C2=O)c2c[nH]c3ccccc23)c1OC
InChIInChI=1S/C28H31N3O5/c1-35-24-13-7-11-18(26(24)36-2)22(21-14-29-23-12-6-5-8-17(21)23)15-30-25(32)16-31-27(33)19-9-3-4-10-20(19)28(31)34/h5-8,11-14,19-20,22,29H,3-4,9-10,15-16H2,1-2H3,(H,30,32)
InChIKeyAXGQBQDVMUWIRD-UHFFFAOYSA-N
XLogP3.61
TPSA100.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.57
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-cyclohexyl-N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]propanamide
CID 43003981
N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]cyclopentanecarboxamide
CID 51158225
N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]pentanamide
CID 43003960
N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-2-(methylamino)acetamide;hydrochloride
CID 119681775
1-cyclohexyl-3-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]thiourea
CID 46800445
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]propanamide
CID 55343696
4-amino-N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]butanamide;hydrochloride
CID 119267144
ethyl N-[3-[[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]amino]-3-oxopropyl]carbamate
CID 46445794
2-(3-chlorophenoxy)-N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]acetamide
CID 55344788
2-amino-N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-3-methoxypropanamide;hydrochloride
CID 120983696
N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-1H-indazole-3-carboxamide
CID 60589031
3-cyclopropyl-N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]thiophene-2-carboxamide
CID 56546466

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide?
The IUPAC name of N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide (CID 55344789) is N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide.
What is the SMILES notation for N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide?
The canonical SMILES for N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide is COc1cccc(C(CNC(=O)CN2C(=O)C3CCCCC3C2=O)c2c[nH]c3ccccc23)c1OC.
What is the InChIKey of N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide?
The InChIKey is AXGQBQDVMUWIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O5/c1-35-24-13-7-11-18(26(24)36-2)22(21-14-29-23-12-6-5-8-17(21)23)15-30-25(32)16-31-27(33)19-9-3-4-10-20(19)28(31)34/h5-8,11-14,19-20,22,29H,3-4,9-10,15-16H2,1-2H3,(H,30,32).
What are the key properties of N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide?
N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide has a molecular weight of 489.57 g/mol, XLogP of 3.61, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide is sourced from PubChem (CID 55344789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).