[1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate

C27H29N3O5 — CID 46792266

IUPAC[1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
SMILESCCn1c2ccccc2c2cc(NC(=O)C(C)OC(=O)CN3C(=O)C4CCCCC4C3=O)ccc21
InChIInChI=1S/C27H29N3O5/c1-3-29-22-11-7-6-8-18(22)21-14-17(12-13-23(21)29)28-25(32)16(2)35-24(31)15-30-26(33)19-9-4-5-10-20(19)27(30)34/h6-8,11-14,16,19-20H,3-5,9-10,15H2,1-2H3,(H,28,32)
InChIKeyJMVFLHKWVSFQOO-UHFFFAOYSA-N
MW475.55 g/mol
LogP3.86
Rot. Bonds6

About [1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate

[1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate (PubChem CID 46792266) has the molecular formula C27H29N3O5 and a molecular weight of 475.55 g/mol. Its IUPAC name is [1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate.

Molecular Properties

Compound Name[1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
PubChem CID46792266
Molecular FormulaC27H29N3O5
Molecular Weight475.55 g/mol
Exact Mass475.21
IUPAC Name[1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
SMILESCCn1c2ccccc2c2cc(NC(=O)C(C)OC(=O)CN3C(=O)C4CCCCC4C3=O)ccc21
InChIInChI=1S/C27H29N3O5/c1-3-29-22-11-7-6-8-18(22)21-14-17(12-13-23(21)29)28-25(32)16(2)35-24(31)15-30-26(33)19-9-4-5-10-20(19)27(30)34/h6-8,11-14,16,19-20H,3-5,9-10,15H2,1-2H3,(H,28,32)
InChIKeyJMVFLHKWVSFQOO-UHFFFAOYSA-N
XLogP3.86
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 11919042
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 11918569
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7906790
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7939819
[1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 16525702
[(2S)-1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] (E)-but-2-enoate
CID 7981141
[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 11909831
[1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] 3-(pyrimidin-2-ylamino)propanoate
CID 55999930
[1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 23999771
[1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate
CID 16534700
[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 46618072
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 11924215

Frequently Asked Questions

What is the IUPAC name of [1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate?
The IUPAC name of [1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate (CID 46792266) is [1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate.
What is the SMILES notation for [1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate?
The canonical SMILES for [1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate is CCn1c2ccccc2c2cc(NC(=O)C(C)OC(=O)CN3C(=O)C4CCCCC4C3=O)ccc21.
What is the InChIKey of [1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate?
The InChIKey is JMVFLHKWVSFQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O5/c1-3-29-22-11-7-6-8-18(22)21-14-17(12-13-23(21)29)28-25(32)16(2)35-24(31)15-30-26(33)19-9-4-5-10-20(19)27(30)34/h6-8,11-14,16,19-20H,3-5,9-10,15H2,1-2H3,(H,28,32).
What are the key properties of [1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate?
[1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate has a molecular weight of 475.55 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate is sourced from PubChem (CID 46792266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).