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

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Related Compounds

methyl 4-(3-piperidin-1-ylpropylamino)-2-(pyridin-3-ylmethyl)-9H-pyrimido[4,5-b]indole-7-carboxylate
CID 71655817
methyl 4-[3-(dimethylamino)propylamino]-9H-pyrimido[4,5-b]indole-7-carboxylate
CID 71714938
methyl 4-[3-[3-aminopropyl(methyl)amino]propylamino]-2-methyl-9H-pyrimido[4,5-b]indole-7-carboxylate
CID 156516567
methyl 2-benzyl-4-[[4-methyl-4-(methylamino)pentyl]amino]-9H-pyrimido[4,5-b]indole-7-carboxylate
CID 130411893
methyl 3-[[2-methoxyethyl(pyridin-3-ylmethyl)carbamoyl]amino]-4-methylbenzoate
CID 118781930
1-[2-[2-aminoethyl(methyl)amino]ethylamino]-3-(thiophen-3-ylmethyl)-5H-pyrido[4,3-b]indole-7-carboxylic acid
CID 175027414
methyl 4-methyl-3-(2-pyridin-3-ylethylsulfamoyl)benzoate
CID 37265699
methyl 4-[[2-hydroxyethyl(pyridin-3-ylmethyl)amino]methyl]benzoate
CID 11623587
methyl 4-amino-3-(pyridin-3-ylmethylamino)benzoate
CID 82784968
methyl 2-benzyl-4-oxo-3,9-dihydropyrimido[4,5-b]indole-7-carboxylate
CID 136953102
methyl 2-benzyl-4-[ethyl(3-piperidin-1-ylpropyl)amino]-9H-pyrimido[4,5-b]indole-7-carboxylate
CID 71714992
N-[3-(diethylamino)propyl]-N'-(pyridin-3-ylmethyl)oxamide
CID 108506711

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).