4-[3-(5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)propoxy]aniline

C21H25N3O — CID 11035049

IUPAC4-[3-(5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)propoxy]aniline
SMILESCn1c2c(c3ccccc31)CN(CCCOc1ccc(N)cc1)CC2
InChIInChI=1S/C21H25N3O/c1-23-20-6-3-2-5-18(20)19-15-24(13-11-21(19)23)12-4-14-25-17-9-7-16(22)8-10-17/h2-3,5-10H,4,11-15,22H2,1H3
InChIKeyQEOFCXKCKVVHLM-UHFFFAOYSA-N
MW335.45 g/mol
LogP3.59
Rot. Bonds5

About 4-[3-(5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)propoxy]aniline

4-[3-(5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)propoxy]aniline (PubChem CID 11035049) has the molecular formula C21H25N3O and a molecular weight of 335.45 g/mol. Its IUPAC name is 4-[3-(5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)propoxy]aniline.

Molecular Properties

Compound Name4-[3-(5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)propoxy]aniline
PubChem CID11035049
Molecular FormulaC21H25N3O
Molecular Weight335.45 g/mol
Exact Mass335.20
IUPAC Name4-[3-(5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)propoxy]aniline
SMILESCn1c2c(c3ccccc31)CN(CCCOc1ccc(N)cc1)CC2
InChIInChI=1S/C21H25N3O/c1-23-20-6-3-2-5-18(20)19-15-24(13-11-21(19)23)12-4-14-25-17-9-7-16(22)8-10-17/h2-3,5-10H,4,11-15,22H2,1H3
InChIKeyQEOFCXKCKVVHLM-UHFFFAOYSA-N
XLogP3.59
TPSA43.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 53.59
H-Bond Donors ≤ 51
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)propoxy]aniline?
The IUPAC name of 4-[3-(5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)propoxy]aniline (CID 11035049) is 4-[3-(5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)propoxy]aniline.
What is the SMILES notation for 4-[3-(5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)propoxy]aniline?
The canonical SMILES for 4-[3-(5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)propoxy]aniline is Cn1c2c(c3ccccc31)CN(CCCOc1ccc(N)cc1)CC2.
What is the InChIKey of 4-[3-(5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)propoxy]aniline?
The InChIKey is QEOFCXKCKVVHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O/c1-23-20-6-3-2-5-18(20)19-15-24(13-11-21(19)23)12-4-14-25-17-9-7-16(22)8-10-17/h2-3,5-10H,4,11-15,22H2,1H3.
What are the key properties of 4-[3-(5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)propoxy]aniline?
4-[3-(5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)propoxy]aniline has a molecular weight of 335.45 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)propoxy]aniline is sourced from PubChem (CID 11035049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).