N-[2-[2-[(2,5-difluorophenyl)methyl]-7-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]ethyl]-N-ethylacetamide

C25H29F2N3O2 — CID 142583122

IUPACN-[2-[2-[(2,5-difluorophenyl)methyl]-7-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]ethyl]-N-ethylacetamide
SMILESCCN(CCC1CN(Cc2cc(F)ccc2F)Cc2[nH]c3cc(OC)ccc3c21)C(C)=O
InChIInChI=1S/C25H29F2N3O2/c1-4-30(16(2)31)10-9-17-13-29(14-18-11-19(26)5-8-22(18)27)15-24-25(17)21-7-6-20(32-3)12-23(21)28-24/h5-8,11-12,17,28H,4,9-10,13-15H2,1-3H3
InChIKeyGIQKEPPVHISPEE-UHFFFAOYSA-N
MW441.52 g/mol
LogP4.81
Rot. Bonds7

About N-[2-[2-[(2,5-difluorophenyl)methyl]-7-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]ethyl]-N-ethylacetamide

N-[2-[2-[(2,5-difluorophenyl)methyl]-7-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]ethyl]-N-ethylacetamide (PubChem CID 142583122) has the molecular formula C25H29F2N3O2 and a molecular weight of 441.52 g/mol. Its IUPAC name is N-[2-[2-[(2,5-difluorophenyl)methyl]-7-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]ethyl]-N-ethylacetamide.

Molecular Properties

Compound NameN-[2-[2-[(2,5-difluorophenyl)methyl]-7-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]ethyl]-N-ethylacetamide
PubChem CID142583122
Molecular FormulaC25H29F2N3O2
Molecular Weight441.52 g/mol
Exact Mass441.22
IUPAC NameN-[2-[2-[(2,5-difluorophenyl)methyl]-7-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]ethyl]-N-ethylacetamide
SMILESCCN(CCC1CN(Cc2cc(F)ccc2F)Cc2[nH]c3cc(OC)ccc3c21)C(C)=O
InChIInChI=1S/C25H29F2N3O2/c1-4-30(16(2)31)10-9-17-13-29(14-18-11-19(26)5-8-22(18)27)15-24-25(17)21-7-6-20(32-3)12-23(21)28-24/h5-8,11-12,17,28H,4,9-10,13-15H2,1-3H3
InChIKeyGIQKEPPVHISPEE-UHFFFAOYSA-N
XLogP4.81
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 54.81
H-Bond Donors ≤ 51
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 N-[2-[2-[(2,5-difluorophenyl)methyl]-7-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]ethyl]-N-ethylacetamide?
The IUPAC name of N-[2-[2-[(2,5-difluorophenyl)methyl]-7-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]ethyl]-N-ethylacetamide (CID 142583122) is N-[2-[2-[(2,5-difluorophenyl)methyl]-7-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]ethyl]-N-ethylacetamide.
What is the SMILES notation for N-[2-[2-[(2,5-difluorophenyl)methyl]-7-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]ethyl]-N-ethylacetamide?
The canonical SMILES for N-[2-[2-[(2,5-difluorophenyl)methyl]-7-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]ethyl]-N-ethylacetamide is CCN(CCC1CN(Cc2cc(F)ccc2F)Cc2[nH]c3cc(OC)ccc3c21)C(C)=O.
What is the InChIKey of N-[2-[2-[(2,5-difluorophenyl)methyl]-7-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]ethyl]-N-ethylacetamide?
The InChIKey is GIQKEPPVHISPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2N3O2/c1-4-30(16(2)31)10-9-17-13-29(14-18-11-19(26)5-8-22(18)27)15-24-25(17)21-7-6-20(32-3)12-23(21)28-24/h5-8,11-12,17,28H,4,9-10,13-15H2,1-3H3.
What are the key properties of N-[2-[2-[(2,5-difluorophenyl)methyl]-7-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]ethyl]-N-ethylacetamide?
N-[2-[2-[(2,5-difluorophenyl)methyl]-7-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]ethyl]-N-ethylacetamide has a molecular weight of 441.52 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(2,5-difluorophenyl)methyl]-7-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]ethyl]-N-ethylacetamide is sourced from PubChem (CID 142583122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).