dimethyl 2-(9-methyl-5,6,7,8-tetrahydrocarbazol-2-yl)propanedioate

C18H21NO4 — CID 11088358

IUPACdimethyl 2-(9-methyl-5,6,7,8-tetrahydrocarbazol-2-yl)propanedioate
SMILESCOC(=O)C(C(=O)OC)c1ccc2c3c(n(C)c2c1)CCCC3
InChIInChI=1S/C18H21NO4/c1-19-14-7-5-4-6-12(14)13-9-8-11(10-15(13)19)16(17(20)22-2)18(21)23-3/h8-10,16H,4-7H2,1-3H3
InChIKeyRWFJASGEUZJBHD-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.49
Rot. Bonds3

About dimethyl 2-(9-methyl-5,6,7,8-tetrahydrocarbazol-2-yl)propanedioate

dimethyl 2-(9-methyl-5,6,7,8-tetrahydrocarbazol-2-yl)propanedioate (PubChem CID 11088358) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is dimethyl 2-(9-methyl-5,6,7,8-tetrahydrocarbazol-2-yl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(9-methyl-5,6,7,8-tetrahydrocarbazol-2-yl)propanedioate
PubChem CID11088358
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Namedimethyl 2-(9-methyl-5,6,7,8-tetrahydrocarbazol-2-yl)propanedioate
SMILESCOC(=O)C(C(=O)OC)c1ccc2c3c(n(C)c2c1)CCCC3
InChIInChI=1S/C18H21NO4/c1-19-14-7-5-4-6-12(14)13-9-8-11(10-15(13)19)16(17(20)22-2)18(21)23-3/h8-10,16H,4-7H2,1-3H3
InChIKeyRWFJASGEUZJBHD-UHFFFAOYSA-N
XLogP2.49
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(9-methyl-5,6,7,8-tetrahydrocarbazol-2-yl)propanedioate?
The IUPAC name of dimethyl 2-(9-methyl-5,6,7,8-tetrahydrocarbazol-2-yl)propanedioate (CID 11088358) is dimethyl 2-(9-methyl-5,6,7,8-tetrahydrocarbazol-2-yl)propanedioate.
What is the SMILES notation for dimethyl 2-(9-methyl-5,6,7,8-tetrahydrocarbazol-2-yl)propanedioate?
The canonical SMILES for dimethyl 2-(9-methyl-5,6,7,8-tetrahydrocarbazol-2-yl)propanedioate is COC(=O)C(C(=O)OC)c1ccc2c3c(n(C)c2c1)CCCC3.
What is the InChIKey of dimethyl 2-(9-methyl-5,6,7,8-tetrahydrocarbazol-2-yl)propanedioate?
The InChIKey is RWFJASGEUZJBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c1-19-14-7-5-4-6-12(14)13-9-8-11(10-15(13)19)16(17(20)22-2)18(21)23-3/h8-10,16H,4-7H2,1-3H3.
What are the key properties of dimethyl 2-(9-methyl-5,6,7,8-tetrahydrocarbazol-2-yl)propanedioate?
dimethyl 2-(9-methyl-5,6,7,8-tetrahydrocarbazol-2-yl)propanedioate has a molecular weight of 315.37 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(9-methyl-5,6,7,8-tetrahydrocarbazol-2-yl)propanedioate is sourced from PubChem (CID 11088358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).