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

C28H31N3O4 — CID 55343696

IUPAC3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]propanamide
SMILESCOc1ccc(C(CNC(=O)CCN2C(=O)C3CCCCC3C2=O)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C28H31N3O4/c1-35-19-12-10-18(11-13-19)23(24-17-29-25-9-5-4-6-20(24)25)16-30-26(32)14-15-31-27(33)21-7-2-3-8-22(21)28(31)34/h4-6,9-13,17,21-23,29H,2-3,7-8,14-16H2,1H3,(H,30,32)
InChIKeyCRHMUSUJKRRHGI-UHFFFAOYSA-N
MW473.57 g/mol
LogP3.99
Rot. Bonds8

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

3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]propanamide (PubChem CID 55343696) has the molecular formula C28H31N3O4 and a molecular weight of 473.57 g/mol. Its IUPAC name is 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]propanamide.

Molecular Properties

Compound Name3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]propanamide
PubChem CID55343696
Molecular FormulaC28H31N3O4
Molecular Weight473.57 g/mol
Exact Mass473.23
IUPAC Name3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]propanamide
SMILESCOc1ccc(C(CNC(=O)CCN2C(=O)C3CCCCC3C2=O)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C28H31N3O4/c1-35-19-12-10-18(11-13-19)23(24-17-29-25-9-5-4-6-20(24)25)16-30-26(32)14-15-31-27(33)21-7-2-3-8-22(21)28(31)34/h4-6,9-13,17,21-23,29H,2-3,7-8,14-16H2,1H3,(H,30,32)
InChIKeyCRHMUSUJKRRHGI-UHFFFAOYSA-N
XLogP3.99
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]butanamide
CID 31818454
2-[cycloheptyl(methyl)amino]-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]acetamide
CID 16577880
2-(2,5-dioxopyrrolidin-1-yl)-N-[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]acetamide
CID 9006913
N-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]propanamide
CID 31216063
N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]hexanamide
CID 43007542
N-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-(4-methylpiperidin-1-yl)acetamide
CID 8558536
N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-[4-(propan-2-ylamino)piperidin-1-yl]acetamide
CID 56542544
N-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide
CID 41242831
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
N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]azetidine-2-carboxamide
CID 167880363
N-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-morpholin-4-ylacetamide
CID 9450428
3-(furan-2-yl)-N-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]propanamide
CID 25499108

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]propanamide?
The IUPAC name of 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) is 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]propanamide.
What is the SMILES notation for 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]propanamide?
The canonical SMILES for 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]propanamide is COc1ccc(C(CNC(=O)CCN2C(=O)C3CCCCC3C2=O)c2c[nH]c3ccccc23)cc1.
What is the InChIKey of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]propanamide?
The InChIKey is CRHMUSUJKRRHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O4/c1-35-19-12-10-18(11-13-19)23(24-17-29-25-9-5-4-6-20(24)25)16-30-26(32)14-15-31-27(33)21-7-2-3-8-22(21)28(31)34/h4-6,9-13,17,21-23,29H,2-3,7-8,14-16H2,1H3,(H,30,32).
What are the key properties of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]propanamide?
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]propanamide has a molecular weight of 473.57 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]propanamide is sourced from PubChem (CID 55343696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).