butyl 1-[(1R)-1,2-dihydroxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylate

C18H20N2O4 — CID 11221150

IUPACbutyl 1-[(1R)-1,2-dihydroxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCCCCOC(=O)c1cc2c([nH]c3ccccc32)c([C@@H](O)CO)n1
InChIInChI=1S/C18H20N2O4/c1-2-3-8-24-18(23)14-9-12-11-6-4-5-7-13(11)19-16(12)17(20-14)15(22)10-21/h4-7,9,15,19,21-22H,2-3,8,10H2,1H3/t15-/m0/s1
InChIKeyLSUSTOFGGHZNSS-HNNXBMFYSA-N
MW328.37 g/mol
LogP2.70
Rot. Bonds6

About butyl 1-[(1R)-1,2-dihydroxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylate

butyl 1-[(1R)-1,2-dihydroxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 11221150) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is butyl 1-[(1R)-1,2-dihydroxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namebutyl 1-[(1R)-1,2-dihydroxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID11221150
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Namebutyl 1-[(1R)-1,2-dihydroxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCCCCOC(=O)c1cc2c([nH]c3ccccc32)c([C@@H](O)CO)n1
InChIInChI=1S/C18H20N2O4/c1-2-3-8-24-18(23)14-9-12-11-6-4-5-7-13(11)19-16(12)17(20-14)15(22)10-21/h4-7,9,15,19,21-22H,2-3,8,10H2,1H3/t15-/m0/s1
InChIKeyLSUSTOFGGHZNSS-HNNXBMFYSA-N
XLogP2.70
TPSA95.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 1-[(1R)-1,2-dihydroxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of butyl 1-[(1R)-1,2-dihydroxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylate (CID 11221150) is butyl 1-[(1R)-1,2-dihydroxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for butyl 1-[(1R)-1,2-dihydroxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for butyl 1-[(1R)-1,2-dihydroxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylate is CCCCOC(=O)c1cc2c([nH]c3ccccc32)c([C@@H](O)CO)n1.
What is the InChIKey of butyl 1-[(1R)-1,2-dihydroxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is LSUSTOFGGHZNSS-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-2-3-8-24-18(23)14-9-12-11-6-4-5-7-13(11)19-16(12)17(20-14)15(22)10-21/h4-7,9,15,19,21-22H,2-3,8,10H2,1H3/t15-/m0/s1.
What are the key properties of butyl 1-[(1R)-1,2-dihydroxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylate?
butyl 1-[(1R)-1,2-dihydroxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 328.37 g/mol, XLogP of 2.70, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1-[(1R)-1,2-dihydroxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 11221150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).