dipropan-2-yl 3-formyl-2,3,4,4a,9,9a-hexahydrocarbazole-1,1-dicarboxylate

C21H27NO5 — CID 20978727

IUPACdipropan-2-yl 3-formyl-2,3,4,4a,9,9a-hexahydrocarbazole-1,1-dicarboxylate
SMILESCC(C)OC(=O)C1(C(=O)OC(C)C)CC(C=O)CC2c3ccccc3NC21
InChIInChI=1S/C21H27NO5/c1-12(2)26-19(24)21(20(25)27-13(3)4)10-14(11-23)9-16-15-7-5-6-8-17(15)22-18(16)21/h5-8,11-14,16,18,22H,9-10H2,1-4H3
InChIKeyGDLXOZHVKNICFV-UHFFFAOYSA-N
MW373.45 g/mol
LogP3.06
Rot. Bonds5

About dipropan-2-yl 3-formyl-2,3,4,4a,9,9a-hexahydrocarbazole-1,1-dicarboxylate

dipropan-2-yl 3-formyl-2,3,4,4a,9,9a-hexahydrocarbazole-1,1-dicarboxylate (PubChem CID 20978727) has the molecular formula C21H27NO5 and a molecular weight of 373.45 g/mol. Its IUPAC name is dipropan-2-yl 3-formyl-2,3,4,4a,9,9a-hexahydrocarbazole-1,1-dicarboxylate.

Molecular Properties

Compound Namedipropan-2-yl 3-formyl-2,3,4,4a,9,9a-hexahydrocarbazole-1,1-dicarboxylate
PubChem CID20978727
Molecular FormulaC21H27NO5
Molecular Weight373.45 g/mol
Exact Mass373.19
IUPAC Namedipropan-2-yl 3-formyl-2,3,4,4a,9,9a-hexahydrocarbazole-1,1-dicarboxylate
SMILESCC(C)OC(=O)C1(C(=O)OC(C)C)CC(C=O)CC2c3ccccc3NC21
InChIInChI=1S/C21H27NO5/c1-12(2)26-19(24)21(20(25)27-13(3)4)10-14(11-23)9-16-15-7-5-6-8-17(15)22-18(16)21/h5-8,11-14,16,18,22H,9-10H2,1-4H3
InChIKeyGDLXOZHVKNICFV-UHFFFAOYSA-N
XLogP3.06
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl 3-formyl-2,3,4,4a,9,9a-hexahydrocarbazole-1,1-dicarboxylate?
The IUPAC name of dipropan-2-yl 3-formyl-2,3,4,4a,9,9a-hexahydrocarbazole-1,1-dicarboxylate (CID 20978727) is dipropan-2-yl 3-formyl-2,3,4,4a,9,9a-hexahydrocarbazole-1,1-dicarboxylate.
What is the SMILES notation for dipropan-2-yl 3-formyl-2,3,4,4a,9,9a-hexahydrocarbazole-1,1-dicarboxylate?
The canonical SMILES for dipropan-2-yl 3-formyl-2,3,4,4a,9,9a-hexahydrocarbazole-1,1-dicarboxylate is CC(C)OC(=O)C1(C(=O)OC(C)C)CC(C=O)CC2c3ccccc3NC21.
What is the InChIKey of dipropan-2-yl 3-formyl-2,3,4,4a,9,9a-hexahydrocarbazole-1,1-dicarboxylate?
The InChIKey is GDLXOZHVKNICFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO5/c1-12(2)26-19(24)21(20(25)27-13(3)4)10-14(11-23)9-16-15-7-5-6-8-17(15)22-18(16)21/h5-8,11-14,16,18,22H,9-10H2,1-4H3.
What are the key properties of dipropan-2-yl 3-formyl-2,3,4,4a,9,9a-hexahydrocarbazole-1,1-dicarboxylate?
dipropan-2-yl 3-formyl-2,3,4,4a,9,9a-hexahydrocarbazole-1,1-dicarboxylate has a molecular weight of 373.45 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 3-formyl-2,3,4,4a,9,9a-hexahydrocarbazole-1,1-dicarboxylate is sourced from PubChem (CID 20978727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).