N-ethyl-N-[2-[2-[(2-fluorophenyl)methyl]-7-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]ethyl]cyclobutanecarboxamide

C28H34FN3O — CID 145314866

IUPACN-ethyl-N-[2-[2-[(2-fluorophenyl)methyl]-7-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]ethyl]cyclobutanecarboxamide
SMILESCCN(CCC1CN(Cc2ccccc2F)Cc2[nH]c3cc(C)ccc3c21)C(=O)C1CCC1
InChIInChI=1S/C28H34FN3O/c1-3-32(28(33)20-8-6-9-20)14-13-22-17-31(16-21-7-4-5-10-24(21)29)18-26-27(22)23-12-11-19(2)15-25(23)30-26/h4-5,7,10-12,15,20,22,30H,3,6,8-9,13-14,16-18H2,1-2H3
InChIKeyNOGFSKLPDGIUBO-UHFFFAOYSA-N
MW447.60 g/mol
LogP5.75
Rot. Bonds7

About N-ethyl-N-[2-[2-[(2-fluorophenyl)methyl]-7-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]ethyl]cyclobutanecarboxamide

N-ethyl-N-[2-[2-[(2-fluorophenyl)methyl]-7-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]ethyl]cyclobutanecarboxamide (PubChem CID 145314866) has the molecular formula C28H34FN3O and a molecular weight of 447.60 g/mol. Its IUPAC name is N-ethyl-N-[2-[2-[(2-fluorophenyl)methyl]-7-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]ethyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-ethyl-N-[2-[2-[(2-fluorophenyl)methyl]-7-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]ethyl]cyclobutanecarboxamide
PubChem CID145314866
Molecular FormulaC28H34FN3O
Molecular Weight447.60 g/mol
Exact Mass447.27
IUPAC NameN-ethyl-N-[2-[2-[(2-fluorophenyl)methyl]-7-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]ethyl]cyclobutanecarboxamide
SMILESCCN(CCC1CN(Cc2ccccc2F)Cc2[nH]c3cc(C)ccc3c21)C(=O)C1CCC1
InChIInChI=1S/C28H34FN3O/c1-3-32(28(33)20-8-6-9-20)14-13-22-17-31(16-21-7-4-5-10-24(21)29)18-26-27(22)23-12-11-19(2)15-25(23)30-26/h4-5,7,10-12,15,20,22,30H,3,6,8-9,13-14,16-18H2,1-2H3
InChIKeyNOGFSKLPDGIUBO-UHFFFAOYSA-N
XLogP5.75
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.60
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 N-ethyl-N-[2-[2-[(2-fluorophenyl)methyl]-7-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]ethyl]cyclobutanecarboxamide?
The IUPAC name of N-ethyl-N-[2-[2-[(2-fluorophenyl)methyl]-7-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]ethyl]cyclobutanecarboxamide (CID 145314866) is N-ethyl-N-[2-[2-[(2-fluorophenyl)methyl]-7-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]ethyl]cyclobutanecarboxamide.
What is the SMILES notation for N-ethyl-N-[2-[2-[(2-fluorophenyl)methyl]-7-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]ethyl]cyclobutanecarboxamide?
The canonical SMILES for N-ethyl-N-[2-[2-[(2-fluorophenyl)methyl]-7-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]ethyl]cyclobutanecarboxamide is CCN(CCC1CN(Cc2ccccc2F)Cc2[nH]c3cc(C)ccc3c21)C(=O)C1CCC1.
What is the InChIKey of N-ethyl-N-[2-[2-[(2-fluorophenyl)methyl]-7-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]ethyl]cyclobutanecarboxamide?
The InChIKey is NOGFSKLPDGIUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN3O/c1-3-32(28(33)20-8-6-9-20)14-13-22-17-31(16-21-7-4-5-10-24(21)29)18-26-27(22)23-12-11-19(2)15-25(23)30-26/h4-5,7,10-12,15,20,22,30H,3,6,8-9,13-14,16-18H2,1-2H3.
What are the key properties of N-ethyl-N-[2-[2-[(2-fluorophenyl)methyl]-7-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]ethyl]cyclobutanecarboxamide?
N-ethyl-N-[2-[2-[(2-fluorophenyl)methyl]-7-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]ethyl]cyclobutanecarboxamide has a molecular weight of 447.60 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[2-[2-[(2-fluorophenyl)methyl]-7-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]ethyl]cyclobutanecarboxamide is sourced from PubChem (CID 145314866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).