ethyl 4-ethyl-6-octoxy-9H-pyrido[3,4-b]indole-3-carboxylate

C24H32N2O3 — CID 10715783

IUPACethyl 4-ethyl-6-octoxy-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCCCCCCCCOc1ccc2[nH]c3cnc(C(=O)OCC)c(CC)c3c2c1
InChIInChI=1S/C24H32N2O3/c1-4-7-8-9-10-11-14-29-17-12-13-20-19(15-17)22-18(5-2)23(24(27)28-6-3)25-16-21(22)26-20/h12-13,15-16,26H,4-11,14H2,1-3H3
InChIKeyIOHRVXCBCFUKHA-UHFFFAOYSA-N
MW396.53 g/mol
LogP6.19
Rot. Bonds11

About ethyl 4-ethyl-6-octoxy-9H-pyrido[3,4-b]indole-3-carboxylate

ethyl 4-ethyl-6-octoxy-9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 10715783) has the molecular formula C24H32N2O3 and a molecular weight of 396.53 g/mol. Its IUPAC name is ethyl 4-ethyl-6-octoxy-9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-ethyl-6-octoxy-9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID10715783
Molecular FormulaC24H32N2O3
Molecular Weight396.53 g/mol
Exact Mass396.24
IUPAC Nameethyl 4-ethyl-6-octoxy-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCCCCCCCCOc1ccc2[nH]c3cnc(C(=O)OCC)c(CC)c3c2c1
InChIInChI=1S/C24H32N2O3/c1-4-7-8-9-10-11-14-29-17-12-13-20-19(15-17)22-18(5-2)23(24(27)28-6-3)25-16-21(22)26-20/h12-13,15-16,26H,4-11,14H2,1-3H3
InChIKeyIOHRVXCBCFUKHA-UHFFFAOYSA-N
XLogP6.19
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.53
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 ethyl 4-ethyl-6-octoxy-9H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of ethyl 4-ethyl-6-octoxy-9H-pyrido[3,4-b]indole-3-carboxylate (CID 10715783) is ethyl 4-ethyl-6-octoxy-9H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for ethyl 4-ethyl-6-octoxy-9H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for ethyl 4-ethyl-6-octoxy-9H-pyrido[3,4-b]indole-3-carboxylate is CCCCCCCCOc1ccc2[nH]c3cnc(C(=O)OCC)c(CC)c3c2c1.
What is the InChIKey of ethyl 4-ethyl-6-octoxy-9H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is IOHRVXCBCFUKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O3/c1-4-7-8-9-10-11-14-29-17-12-13-20-19(15-17)22-18(5-2)23(24(27)28-6-3)25-16-21(22)26-20/h12-13,15-16,26H,4-11,14H2,1-3H3.
What are the key properties of ethyl 4-ethyl-6-octoxy-9H-pyrido[3,4-b]indole-3-carboxylate?
ethyl 4-ethyl-6-octoxy-9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 396.53 g/mol, XLogP of 6.19, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-ethyl-6-octoxy-9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 10715783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).