methyl 1-[3-[ethyl(2-methoxyethyl)amino]propylamino]-3-(pyridin-3-ylmethyl)-5H-pyrido[4,3-b]indole-7-carboxylate

C27H33N5O3 — CID 145041706

IUPACmethyl 1-[3-[ethyl(2-methoxyethyl)amino]propylamino]-3-(pyridin-3-ylmethyl)-5H-pyrido[4,3-b]indole-7-carboxylate
SMILESCCN(CCCNc1nc(Cc2cccnc2)cc2[nH]c3cc(C(=O)OC)ccc3c12)CCOC
InChIInChI=1S/C27H33N5O3/c1-4-32(13-14-34-2)12-6-11-29-26-25-22-9-8-20(27(33)35-3)16-23(22)31-24(25)17-21(30-26)15-19-7-5-10-28-18-19/h5,7-10,16-18,31H,4,6,11-15H2,1-3H3,(H,29,30)
InChIKeyFCSIWFFWANGMNL-UHFFFAOYSA-N
MW475.59 g/mol
LogP4.26
Rot. Bonds12

About methyl 1-[3-[ethyl(2-methoxyethyl)amino]propylamino]-3-(pyridin-3-ylmethyl)-5H-pyrido[4,3-b]indole-7-carboxylate

methyl 1-[3-[ethyl(2-methoxyethyl)amino]propylamino]-3-(pyridin-3-ylmethyl)-5H-pyrido[4,3-b]indole-7-carboxylate (PubChem CID 145041706) has the molecular formula C27H33N5O3 and a molecular weight of 475.59 g/mol. Its IUPAC name is methyl 1-[3-[ethyl(2-methoxyethyl)amino]propylamino]-3-(pyridin-3-ylmethyl)-5H-pyrido[4,3-b]indole-7-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-[ethyl(2-methoxyethyl)amino]propylamino]-3-(pyridin-3-ylmethyl)-5H-pyrido[4,3-b]indole-7-carboxylate
PubChem CID145041706
Molecular FormulaC27H33N5O3
Molecular Weight475.59 g/mol
Exact Mass475.26
IUPAC Namemethyl 1-[3-[ethyl(2-methoxyethyl)amino]propylamino]-3-(pyridin-3-ylmethyl)-5H-pyrido[4,3-b]indole-7-carboxylate
SMILESCCN(CCCNc1nc(Cc2cccnc2)cc2[nH]c3cc(C(=O)OC)ccc3c12)CCOC
InChIInChI=1S/C27H33N5O3/c1-4-32(13-14-34-2)12-6-11-29-26-25-22-9-8-20(27(33)35-3)16-23(22)31-24(25)17-21(30-26)15-19-7-5-10-28-18-19/h5,7-10,16-18,31H,4,6,11-15H2,1-3H3,(H,29,30)
InChIKeyFCSIWFFWANGMNL-UHFFFAOYSA-N
XLogP4.26
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 1-[3-[ethyl(2-methoxyethyl)amino]propylamino]-3-(pyridin-3-ylmethyl)-5H-pyrido[4,3-b]indole-7-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-[ethyl(2-methoxyethyl)amino]propylamino]-3-(pyridin-3-ylmethyl)-5H-pyrido[4,3-b]indole-7-carboxylate?
The IUPAC name of methyl 1-[3-[ethyl(2-methoxyethyl)amino]propylamino]-3-(pyridin-3-ylmethyl)-5H-pyrido[4,3-b]indole-7-carboxylate (CID 145041706) is methyl 1-[3-[ethyl(2-methoxyethyl)amino]propylamino]-3-(pyridin-3-ylmethyl)-5H-pyrido[4,3-b]indole-7-carboxylate.
What is the SMILES notation for methyl 1-[3-[ethyl(2-methoxyethyl)amino]propylamino]-3-(pyridin-3-ylmethyl)-5H-pyrido[4,3-b]indole-7-carboxylate?
The canonical SMILES for methyl 1-[3-[ethyl(2-methoxyethyl)amino]propylamino]-3-(pyridin-3-ylmethyl)-5H-pyrido[4,3-b]indole-7-carboxylate is CCN(CCCNc1nc(Cc2cccnc2)cc2[nH]c3cc(C(=O)OC)ccc3c12)CCOC.
What is the InChIKey of methyl 1-[3-[ethyl(2-methoxyethyl)amino]propylamino]-3-(pyridin-3-ylmethyl)-5H-pyrido[4,3-b]indole-7-carboxylate?
The InChIKey is FCSIWFFWANGMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O3/c1-4-32(13-14-34-2)12-6-11-29-26-25-22-9-8-20(27(33)35-3)16-23(22)31-24(25)17-21(30-26)15-19-7-5-10-28-18-19/h5,7-10,16-18,31H,4,6,11-15H2,1-3H3,(H,29,30).
What are the key properties of methyl 1-[3-[ethyl(2-methoxyethyl)amino]propylamino]-3-(pyridin-3-ylmethyl)-5H-pyrido[4,3-b]indole-7-carboxylate?
methyl 1-[3-[ethyl(2-methoxyethyl)amino]propylamino]-3-(pyridin-3-ylmethyl)-5H-pyrido[4,3-b]indole-7-carboxylate has a molecular weight of 475.59 g/mol, XLogP of 4.26, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-[ethyl(2-methoxyethyl)amino]propylamino]-3-(pyridin-3-ylmethyl)-5H-pyrido[4,3-b]indole-7-carboxylate is sourced from PubChem (CID 145041706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).