ethyl 4-(2-ethyl-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3-(2-methyl-4-pyridinyl)butanoate

C26H33N3O2 — CID 50942885

IUPACethyl 4-(2-ethyl-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3-(2-methyl-4-pyridinyl)butanoate
SMILESCCOC(=O)CC(Cn1c2c(c3cc(C)ccc31)CN(CC)CC2)c1ccnc(C)c1
InChIInChI=1S/C26H33N3O2/c1-5-28-12-10-25-23(17-28)22-13-18(3)7-8-24(22)29(25)16-21(15-26(30)31-6-2)20-9-11-27-19(4)14-20/h7-9,11,13-14,21H,5-6,10,12,15-17H2,1-4H3
InChIKeyPEFWCNIXNWXAID-UHFFFAOYSA-N
MW419.57 g/mol
LogP4.77
Rot. Bonds7

About ethyl 4-(2-ethyl-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3-(2-methyl-4-pyridinyl)butanoate

ethyl 4-(2-ethyl-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3-(2-methyl-4-pyridinyl)butanoate (PubChem CID 50942885) has the molecular formula C26H33N3O2 and a molecular weight of 419.57 g/mol. Its IUPAC name is ethyl 4-(2-ethyl-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3-(2-methyl-4-pyridinyl)butanoate.

Molecular Properties

Compound Nameethyl 4-(2-ethyl-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3-(2-methyl-4-pyridinyl)butanoate
PubChem CID50942885
Molecular FormulaC26H33N3O2
Molecular Weight419.57 g/mol
Exact Mass419.26
IUPAC Nameethyl 4-(2-ethyl-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3-(2-methyl-4-pyridinyl)butanoate
SMILESCCOC(=O)CC(Cn1c2c(c3cc(C)ccc31)CN(CC)CC2)c1ccnc(C)c1
InChIInChI=1S/C26H33N3O2/c1-5-28-12-10-25-23(17-28)22-13-18(3)7-8-24(22)29(25)16-21(15-26(30)31-6-2)20-9-11-27-19(4)14-20/h7-9,11,13-14,21H,5-6,10,12,15-17H2,1-4H3
InChIKeyPEFWCNIXNWXAID-UHFFFAOYSA-N
XLogP4.77
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-(2-ethyl-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3-(2-methyl-4-pyridinyl)butanoate?
The IUPAC name of ethyl 4-(2-ethyl-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3-(2-methyl-4-pyridinyl)butanoate (CID 50942885) is ethyl 4-(2-ethyl-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3-(2-methyl-4-pyridinyl)butanoate.
What is the SMILES notation for ethyl 4-(2-ethyl-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3-(2-methyl-4-pyridinyl)butanoate?
The canonical SMILES for ethyl 4-(2-ethyl-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3-(2-methyl-4-pyridinyl)butanoate is CCOC(=O)CC(Cn1c2c(c3cc(C)ccc31)CN(CC)CC2)c1ccnc(C)c1.
What is the InChIKey of ethyl 4-(2-ethyl-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3-(2-methyl-4-pyridinyl)butanoate?
The InChIKey is PEFWCNIXNWXAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O2/c1-5-28-12-10-25-23(17-28)22-13-18(3)7-8-24(22)29(25)16-21(15-26(30)31-6-2)20-9-11-27-19(4)14-20/h7-9,11,13-14,21H,5-6,10,12,15-17H2,1-4H3.
What are the key properties of ethyl 4-(2-ethyl-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3-(2-methyl-4-pyridinyl)butanoate?
ethyl 4-(2-ethyl-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3-(2-methyl-4-pyridinyl)butanoate has a molecular weight of 419.57 g/mol, XLogP of 4.77, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-ethyl-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3-(2-methyl-4-pyridinyl)butanoate is sourced from PubChem (CID 50942885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).