(3-methoxy-4-phenylmethoxyphenyl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone

C26H24N2O3 — CID 16601283

IUPAC(3-methoxy-4-phenylmethoxyphenyl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
SMILESCOc1cc(C(=O)N2CCc3[nH]c4ccccc4c3C2)ccc1OCc1ccccc1
InChIInChI=1S/C26H24N2O3/c1-30-25-15-19(11-12-24(25)31-17-18-7-3-2-4-8-18)26(29)28-14-13-23-21(16-28)20-9-5-6-10-22(20)27-23/h2-12,15,27H,13-14,16-17H2,1H3
InChIKeyMRVOEJXDIMDVHS-UHFFFAOYSA-N
MW412.49 g/mol
LogP4.95
Rot. Bonds5

About (3-methoxy-4-phenylmethoxyphenyl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone

(3-methoxy-4-phenylmethoxyphenyl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone (PubChem CID 16601283) has the molecular formula C26H24N2O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is (3-methoxy-4-phenylmethoxyphenyl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone.

Molecular Properties

Compound Name(3-methoxy-4-phenylmethoxyphenyl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
PubChem CID16601283
Molecular FormulaC26H24N2O3
Molecular Weight412.49 g/mol
Exact Mass412.18
IUPAC Name(3-methoxy-4-phenylmethoxyphenyl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
SMILESCOc1cc(C(=O)N2CCc3[nH]c4ccccc4c3C2)ccc1OCc1ccccc1
InChIInChI=1S/C26H24N2O3/c1-30-25-15-19(11-12-24(25)31-17-18-7-3-2-4-8-18)26(29)28-14-13-23-21(16-28)20-9-5-6-10-22(20)27-23/h2-12,15,27H,13-14,16-17H2,1H3
InChIKeyMRVOEJXDIMDVHS-UHFFFAOYSA-N
XLogP4.95
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.95
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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Related Compounds

(3,4-dimethoxyphenyl)-(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 113089557
(3,4-dimethoxyphenyl)-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 4839273
(2,3-dimethoxyphenyl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 17464183
(2-methoxy-5-nitrophenyl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 18138743
2-(3,4-dimethoxyphenyl)-1-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)ethanone
CID 84581794
(3-methoxy-4-phenylmethoxyphenyl)-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]methanone
CID 55975841
[(3S,5S)-3,5-dimethylpiperidin-1-yl]-(3-methoxy-4-phenylmethoxyphenyl)methanone
CID 25486073
N-(2-methoxyphenyl)-2-methyl-5-(1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)benzenesulfonamide
CID 41267765
(4-ethoxy-5-methoxy-2-nitrophenyl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 41269062
3-methoxy-4-[4-oxo-4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butoxy]benzonitrile
CID 55719300
N-[[4-(1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)phenyl]methyl]acetamide
CID 18138735
methyl 1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
CID 23883966

Frequently Asked Questions

What is the IUPAC name of (3-methoxy-4-phenylmethoxyphenyl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
The IUPAC name of (3-methoxy-4-phenylmethoxyphenyl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone (CID 16601283) is (3-methoxy-4-phenylmethoxyphenyl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone.
What is the SMILES notation for (3-methoxy-4-phenylmethoxyphenyl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
The canonical SMILES for (3-methoxy-4-phenylmethoxyphenyl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone is COc1cc(C(=O)N2CCc3[nH]c4ccccc4c3C2)ccc1OCc1ccccc1.
What is the InChIKey of (3-methoxy-4-phenylmethoxyphenyl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
The InChIKey is MRVOEJXDIMDVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O3/c1-30-25-15-19(11-12-24(25)31-17-18-7-3-2-4-8-18)26(29)28-14-13-23-21(16-28)20-9-5-6-10-22(20)27-23/h2-12,15,27H,13-14,16-17H2,1H3.
What are the key properties of (3-methoxy-4-phenylmethoxyphenyl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
(3-methoxy-4-phenylmethoxyphenyl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone has a molecular weight of 412.49 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-4-phenylmethoxyphenyl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone is sourced from PubChem (CID 16601283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).