4-[[2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-N-methylbenzamide

C28H29N3O2 — CID 70800165

IUPAC4-[[2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(Cn2c3c(c4ccccc42)CN(Cc2cccc(OC)c2)CC3)cc1
InChIInChI=1S/C28H29N3O2/c1-29-28(32)22-12-10-20(11-13-22)18-31-26-9-4-3-8-24(26)25-19-30(15-14-27(25)31)17-21-6-5-7-23(16-21)33-2/h3-13,16H,14-15,17-19H2,1-2H3,(H,29,32)
InChIKeyQHESGSHIPODKBN-UHFFFAOYSA-N
MW439.56 g/mol
LogP4.62
Rot. Bonds6

About 4-[[2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-N-methylbenzamide

4-[[2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-N-methylbenzamide (PubChem CID 70800165) has the molecular formula C28H29N3O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is 4-[[2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-N-methylbenzamide
PubChem CID70800165
Molecular FormulaC28H29N3O2
Molecular Weight439.56 g/mol
Exact Mass439.23
IUPAC Name4-[[2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(Cn2c3c(c4ccccc42)CN(Cc2cccc(OC)c2)CC3)cc1
InChIInChI=1S/C28H29N3O2/c1-29-28(32)22-12-10-20(11-13-22)18-31-26-9-4-3-8-24(26)25-19-30(15-14-27(25)31)17-21-6-5-7-23(16-21)33-2/h3-13,16H,14-15,17-19H2,1-2H3,(H,29,32)
InChIKeyQHESGSHIPODKBN-UHFFFAOYSA-N
XLogP4.62
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

4-[(2-acetyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]-N-methylbenzamide;amino 4-[(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]benzoate;4-[[2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-N-methylbenzamide;1-[4-[(2-methyl-8-pyrrolidin-1-yl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]phenyl]ethanone
CID 159054339
4-[[2-[2-(2-aminoethoxy)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-N-hydroxybenzamide
CID 164771737
N-ethyl-1-[(3-methoxyphenyl)methyl]-5-[(4-methoxyphenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide
CID 26138879
4-(9,12-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-9-ylmethyl)-N-methylbenzamide
CID 130258049
4-[(2-benzyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)methyl]-N-hydroxybenzamide;2,2,2-trifluoroacetic acid
CID 56950703
N-ethyl-1,5-bis[(3-methoxyphenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide
CID 26137652
N-[(4-methoxyphenyl)methyl]-5-(pyridin-4-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxamide
CID 154688280
2-benzyl-9-[(3-methoxyphenyl)methyl]-3,4-dihydropyrido[3,4-b]indole-1-thione
CID 89188498
1-(6-benzyl-9-methyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-2-yl)ethanone;(3-chlorophenyl)-[6-[(3-methoxyphenyl)methyl]-1,3,4,5-tetrahydroazepino[4,3-b]indol-2-yl]methanone
CID 159857118
4-[(4-benzylpiperazin-1-yl)methyl]-N-(3-methoxyphenyl)benzamide
CID 1362665
1-fluoro-2-hydroperoxyethyne;N-hydroxy-4-[(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]benzamide
CID 53394750
3-[4-(cyclopropylcarbamoyl)phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid
CID 10297013

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-N-methylbenzamide?
The IUPAC name of 4-[[2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-N-methylbenzamide (CID 70800165) is 4-[[2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-N-methylbenzamide.
What is the SMILES notation for 4-[[2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-N-methylbenzamide?
The canonical SMILES for 4-[[2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-N-methylbenzamide is CNC(=O)c1ccc(Cn2c3c(c4ccccc42)CN(Cc2cccc(OC)c2)CC3)cc1.
What is the InChIKey of 4-[[2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-N-methylbenzamide?
The InChIKey is QHESGSHIPODKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O2/c1-29-28(32)22-12-10-20(11-13-22)18-31-26-9-4-3-8-24(26)25-19-30(15-14-27(25)31)17-21-6-5-7-23(16-21)33-2/h3-13,16H,14-15,17-19H2,1-2H3,(H,29,32).
What are the key properties of 4-[[2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-N-methylbenzamide?
4-[[2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-N-methylbenzamide has a molecular weight of 439.56 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-N-methylbenzamide is sourced from PubChem (CID 70800165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).