ethyl 1-(6-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)cyclobutane-1-carboxylate

C24H26N2O2 — CID 18317908

IUPACethyl 1-(6-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(C2NCCc3c2[nH]c2ccc(-c4ccccc4)cc32)CCC1
InChIInChI=1S/C24H26N2O2/c1-2-28-23(27)24(12-6-13-24)22-21-18(11-14-25-22)19-15-17(9-10-20(19)26-21)16-7-4-3-5-8-16/h3-5,7-10,15,22,25-26H,2,6,11-14H2,1H3
InChIKeyMHZZCVXWOSHOSI-UHFFFAOYSA-N
MW374.48 g/mol
LogP4.76
Rot. Bonds4

About ethyl 1-(6-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)cyclobutane-1-carboxylate

ethyl 1-(6-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)cyclobutane-1-carboxylate (PubChem CID 18317908) has the molecular formula C24H26N2O2 and a molecular weight of 374.48 g/mol. Its IUPAC name is ethyl 1-(6-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)cyclobutane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(6-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)cyclobutane-1-carboxylate
PubChem CID18317908
Molecular FormulaC24H26N2O2
Molecular Weight374.48 g/mol
Exact Mass374.20
IUPAC Nameethyl 1-(6-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(C2NCCc3c2[nH]c2ccc(-c4ccccc4)cc32)CCC1
InChIInChI=1S/C24H26N2O2/c1-2-28-23(27)24(12-6-13-24)22-21-18(11-14-25-22)19-15-17(9-10-20(19)26-21)16-7-4-3-5-8-16/h3-5,7-10,15,22,25-26H,2,6,11-14H2,1H3
InChIKeyMHZZCVXWOSHOSI-UHFFFAOYSA-N
XLogP4.76
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 ethyl 1-(6-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)cyclobutane-1-carboxylate?
The IUPAC name of ethyl 1-(6-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)cyclobutane-1-carboxylate (CID 18317908) is ethyl 1-(6-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)cyclobutane-1-carboxylate.
What is the SMILES notation for ethyl 1-(6-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)cyclobutane-1-carboxylate?
The canonical SMILES for ethyl 1-(6-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)cyclobutane-1-carboxylate is CCOC(=O)C1(C2NCCc3c2[nH]c2ccc(-c4ccccc4)cc32)CCC1.
What is the InChIKey of ethyl 1-(6-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)cyclobutane-1-carboxylate?
The InChIKey is MHZZCVXWOSHOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O2/c1-2-28-23(27)24(12-6-13-24)22-21-18(11-14-25-22)19-15-17(9-10-20(19)26-21)16-7-4-3-5-8-16/h3-5,7-10,15,22,25-26H,2,6,11-14H2,1H3.
What are the key properties of ethyl 1-(6-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)cyclobutane-1-carboxylate?
ethyl 1-(6-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)cyclobutane-1-carboxylate has a molecular weight of 374.48 g/mol, XLogP of 4.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(6-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)cyclobutane-1-carboxylate is sourced from PubChem (CID 18317908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).