methyl 9-(3-purin-7-ylpropyl)-5,6,7,8-tetrahydrocarbazole-3-carboxylate

C22H23N5O2 — CID 57397331

IUPACmethyl 9-(3-purin-7-ylpropyl)-5,6,7,8-tetrahydrocarbazole-3-carboxylate
SMILESCOC(=O)c1ccc2c(c1)c1c(n2CCCn2cnc3ncncc32)CCCC1
InChIInChI=1S/C22H23N5O2/c1-29-22(28)15-7-8-19-17(11-15)16-5-2-3-6-18(16)27(19)10-4-9-26-14-25-21-20(26)12-23-13-24-21/h7-8,11-14H,2-6,9-10H2,1H3
InChIKeyFMGIOIHJVZEISC-UHFFFAOYSA-N
MW389.46 g/mol
LogP3.54
Rot. Bonds5

About methyl 9-(3-purin-7-ylpropyl)-5,6,7,8-tetrahydrocarbazole-3-carboxylate

methyl 9-(3-purin-7-ylpropyl)-5,6,7,8-tetrahydrocarbazole-3-carboxylate (PubChem CID 57397331) has the molecular formula C22H23N5O2 and a molecular weight of 389.46 g/mol. Its IUPAC name is methyl 9-(3-purin-7-ylpropyl)-5,6,7,8-tetrahydrocarbazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 9-(3-purin-7-ylpropyl)-5,6,7,8-tetrahydrocarbazole-3-carboxylate
PubChem CID57397331
Molecular FormulaC22H23N5O2
Molecular Weight389.46 g/mol
Exact Mass389.19
IUPAC Namemethyl 9-(3-purin-7-ylpropyl)-5,6,7,8-tetrahydrocarbazole-3-carboxylate
SMILESCOC(=O)c1ccc2c(c1)c1c(n2CCCn2cnc3ncncc32)CCCC1
InChIInChI=1S/C22H23N5O2/c1-29-22(28)15-7-8-19-17(11-15)16-5-2-3-6-18(16)27(19)10-4-9-26-14-25-21-20(26)12-23-13-24-21/h7-8,11-14H,2-6,9-10H2,1H3
InChIKeyFMGIOIHJVZEISC-UHFFFAOYSA-N
XLogP3.54
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 9-(3-purin-7-ylpropyl)-5,6,7,8-tetrahydrocarbazole-3-carboxylate?
The IUPAC name of methyl 9-(3-purin-7-ylpropyl)-5,6,7,8-tetrahydrocarbazole-3-carboxylate (CID 57397331) is methyl 9-(3-purin-7-ylpropyl)-5,6,7,8-tetrahydrocarbazole-3-carboxylate.
What is the SMILES notation for methyl 9-(3-purin-7-ylpropyl)-5,6,7,8-tetrahydrocarbazole-3-carboxylate?
The canonical SMILES for methyl 9-(3-purin-7-ylpropyl)-5,6,7,8-tetrahydrocarbazole-3-carboxylate is COC(=O)c1ccc2c(c1)c1c(n2CCCn2cnc3ncncc32)CCCC1.
What is the InChIKey of methyl 9-(3-purin-7-ylpropyl)-5,6,7,8-tetrahydrocarbazole-3-carboxylate?
The InChIKey is FMGIOIHJVZEISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2/c1-29-22(28)15-7-8-19-17(11-15)16-5-2-3-6-18(16)27(19)10-4-9-26-14-25-21-20(26)12-23-13-24-21/h7-8,11-14H,2-6,9-10H2,1H3.
What are the key properties of methyl 9-(3-purin-7-ylpropyl)-5,6,7,8-tetrahydrocarbazole-3-carboxylate?
methyl 9-(3-purin-7-ylpropyl)-5,6,7,8-tetrahydrocarbazole-3-carboxylate has a molecular weight of 389.46 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-(3-purin-7-ylpropyl)-5,6,7,8-tetrahydrocarbazole-3-carboxylate is sourced from PubChem (CID 57397331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).