[9-[(4-aminophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-(4-hydroxyphenyl)methanone

C25H23N3O2 — CID 6539927

IUPAC[9-[(4-aminophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-(4-hydroxyphenyl)methanone
SMILESNc1ccc(Cn2c3c(c4ccccc42)CCN(C(=O)c2ccc(O)cc2)C3)cc1
InChIInChI=1S/C25H23N3O2/c26-19-9-5-17(6-10-19)15-28-23-4-2-1-3-21(23)22-13-14-27(16-24(22)28)25(30)18-7-11-20(29)12-8-18/h1-12,29H,13-16,26H2
InChIKeyLRPNXHZUZLOHJT-UHFFFAOYSA-N
MW397.48 g/mol
LogP4.18
Rot. Bonds3

About [9-[(4-aminophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-(4-hydroxyphenyl)methanone

[9-[(4-aminophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-(4-hydroxyphenyl)methanone (PubChem CID 6539927) has the molecular formula C25H23N3O2 and a molecular weight of 397.48 g/mol. Its IUPAC name is [9-[(4-aminophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-(4-hydroxyphenyl)methanone.

Molecular Properties

Compound Name[9-[(4-aminophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-(4-hydroxyphenyl)methanone
PubChem CID6539927
Molecular FormulaC25H23N3O2
Molecular Weight397.48 g/mol
Exact Mass397.18
IUPAC Name[9-[(4-aminophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-(4-hydroxyphenyl)methanone
SMILESNc1ccc(Cn2c3c(c4ccccc42)CCN(C(=O)c2ccc(O)cc2)C3)cc1
InChIInChI=1S/C25H23N3O2/c26-19-9-5-17(6-10-19)15-28-23-4-2-1-3-21(23)22-13-14-27(16-24(22)28)25(30)18-7-11-20(29)12-8-18/h1-12,29H,13-16,26H2
InChIKeyLRPNXHZUZLOHJT-UHFFFAOYSA-N
XLogP4.18
TPSA71.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1,3,4,9-Tetrahydro-2-(Hydroxybenzoyl)-9-[(4-Hydroxyphenyl)Methyl]-6-Methoxy-2h-Pyrido[3,4-B]Indole
CID 4470577
1,2,3,4-Tetrahydropyrido[3,4-b]indole 11
CID 6539926
1,2,3,4-Tetrahydropyrido[3,4-b]indole 13
CID 6539928
1,2,3,4-Tetrahydropyrido[3,4-b]indole 14
CID 6539929
4-({2-benzoyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-9-yl}methyl)phenol
CID 6539934
1,2,3,4-Tetrahydro pyrido[3,4-b]indole 20
CID 6539935
1,2,3,4-Tetrahydro pyrido[3,4-b]indole 22
CID 6539937
1,2,3,4-Tetrahydro pyrido[3,4-b]indole 25
CID 6539940
1,2,3,4-Tetrahydro pyrido[3,4-b]indole 27
CID 6539942
1,2,3,4-Tetrahydro pyrido[3,4-b]indole 29
CID 6539944
1,2,3,4-Tetrahydro pyrido[3,4-b]indole 30
CID 6539945
1,2,3,4-Tetrahydro pyrido[3,4-b]indole 31
CID 6539946

Frequently Asked Questions

What is the IUPAC name of [9-[(4-aminophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-(4-hydroxyphenyl)methanone?
The IUPAC name of [9-[(4-aminophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-(4-hydroxyphenyl)methanone (CID 6539927) is [9-[(4-aminophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-(4-hydroxyphenyl)methanone.
What is the SMILES notation for [9-[(4-aminophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-(4-hydroxyphenyl)methanone?
The canonical SMILES for [9-[(4-aminophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-(4-hydroxyphenyl)methanone is Nc1ccc(Cn2c3c(c4ccccc42)CCN(C(=O)c2ccc(O)cc2)C3)cc1.
What is the InChIKey of [9-[(4-aminophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-(4-hydroxyphenyl)methanone?
The InChIKey is LRPNXHZUZLOHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O2/c26-19-9-5-17(6-10-19)15-28-23-4-2-1-3-21(23)22-13-14-27(16-24(22)28)25(30)18-7-11-20(29)12-8-18/h1-12,29H,13-16,26H2.
What are the key properties of [9-[(4-aminophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-(4-hydroxyphenyl)methanone?
[9-[(4-aminophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-(4-hydroxyphenyl)methanone has a molecular weight of 397.48 g/mol, XLogP of 4.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[(4-aminophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-(4-hydroxyphenyl)methanone is sourced from PubChem (CID 6539927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).