(4-aminophenyl)-[1-(3-hydroxyphenyl)-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone

C25H23N3O2 — CID 46906238

IUPAC(4-aminophenyl)-[1-(3-hydroxyphenyl)-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
SMILESCc1ccc2[nH]c3c(c2c1)CCN(C(=O)c1ccc(N)cc1)C3c1cccc(O)c1
InChIInChI=1S/C25H23N3O2/c1-15-5-10-22-21(13-15)20-11-12-28(25(30)16-6-8-18(26)9-7-16)24(23(20)27-22)17-3-2-4-19(29)14-17/h2-10,13-14,24,27,29H,11-12,26H2,1H3
InChIKeyXWVIGTJYCYLBMO-UHFFFAOYSA-N
MW397.48 g/mol
LogP4.55
Rot. Bonds2

About (4-aminophenyl)-[1-(3-hydroxyphenyl)-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone

(4-aminophenyl)-[1-(3-hydroxyphenyl)-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone (PubChem CID 46906238) has the molecular formula C25H23N3O2 and a molecular weight of 397.48 g/mol. Its IUPAC name is (4-aminophenyl)-[1-(3-hydroxyphenyl)-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone.

Molecular Properties

Compound Name(4-aminophenyl)-[1-(3-hydroxyphenyl)-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
PubChem CID46906238
Molecular FormulaC25H23N3O2
Molecular Weight397.48 g/mol
Exact Mass397.18
IUPAC Name(4-aminophenyl)-[1-(3-hydroxyphenyl)-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
SMILESCc1ccc2[nH]c3c(c2c1)CCN(C(=O)c1ccc(N)cc1)C3c1cccc(O)c1
InChIInChI=1S/C25H23N3O2/c1-15-5-10-22-21(13-15)20-11-12-28(25(30)16-6-8-18(26)9-7-16)24(23(20)27-22)17-3-2-4-19(29)14-17/h2-10,13-14,24,27,29H,11-12,26H2,1H3
InChIKeyXWVIGTJYCYLBMO-UHFFFAOYSA-N
XLogP4.55
TPSA82.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-aminophenyl)-[1-(3-hydroxyphenyl)-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
The IUPAC name of (4-aminophenyl)-[1-(3-hydroxyphenyl)-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone (CID 46906238) is (4-aminophenyl)-[1-(3-hydroxyphenyl)-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone.
What is the SMILES notation for (4-aminophenyl)-[1-(3-hydroxyphenyl)-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
The canonical SMILES for (4-aminophenyl)-[1-(3-hydroxyphenyl)-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone is Cc1ccc2[nH]c3c(c2c1)CCN(C(=O)c1ccc(N)cc1)C3c1cccc(O)c1.
What is the InChIKey of (4-aminophenyl)-[1-(3-hydroxyphenyl)-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
The InChIKey is XWVIGTJYCYLBMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O2/c1-15-5-10-22-21(13-15)20-11-12-28(25(30)16-6-8-18(26)9-7-16)24(23(20)27-22)17-3-2-4-19(29)14-17/h2-10,13-14,24,27,29H,11-12,26H2,1H3.
What are the key properties of (4-aminophenyl)-[1-(3-hydroxyphenyl)-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
(4-aminophenyl)-[1-(3-hydroxyphenyl)-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone has a molecular weight of 397.48 g/mol, XLogP of 4.55, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminophenyl)-[1-(3-hydroxyphenyl)-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone is sourced from PubChem (CID 46906238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).