N,N-dibutyl-4-[(6-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)methyl]aniline

C27H37N3 — CID 67702471

IUPACN,N-dibutyl-4-[(6-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)methyl]aniline
SMILESCCCCN(CCCC)c1ccc(Cn2c3c(c4cc(C)ccc42)CCNC3)cc1
InChIInChI=1S/C27H37N3/c1-4-6-16-29(17-7-5-2)23-11-9-22(10-12-23)20-30-26-13-8-21(3)18-25(26)24-14-15-28-19-27(24)30/h8-13,18,28H,4-7,14-17,19-20H2,1-3H3
InChIKeyXWEKSYQCYZIEKN-UHFFFAOYSA-N
MW403.61 g/mol
LogP6.05
Rot. Bonds9

About N,N-dibutyl-4-[(6-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)methyl]aniline

N,N-dibutyl-4-[(6-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)methyl]aniline (PubChem CID 67702471) has the molecular formula C27H37N3 and a molecular weight of 403.61 g/mol. Its IUPAC name is N,N-dibutyl-4-[(6-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)methyl]aniline.

Molecular Properties

Compound NameN,N-dibutyl-4-[(6-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)methyl]aniline
PubChem CID67702471
Molecular FormulaC27H37N3
Molecular Weight403.61 g/mol
Exact Mass403.30
IUPAC NameN,N-dibutyl-4-[(6-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)methyl]aniline
SMILESCCCCN(CCCC)c1ccc(Cn2c3c(c4cc(C)ccc42)CCNC3)cc1
InChIInChI=1S/C27H37N3/c1-4-6-16-29(17-7-5-2)23-11-9-22(10-12-23)20-30-26-13-8-21(3)18-25(26)24-14-15-28-19-27(24)30/h8-13,18,28H,4-7,14-17,19-20H2,1-3H3
InChIKeyXWEKSYQCYZIEKN-UHFFFAOYSA-N
XLogP6.05
TPSA20.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.61
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

6-methyl-9-(naphthalen-1-ylmethyl)-1,2,3,4-tetrahydropyrido[3,4-b]indole
CID 67841804
9-[(3-iodo-4,5-dimethoxyphenyl)methyl]-6-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole
CID 67701893
9-[3-(4-chlorophenoxy)propyl]-6-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole
CID 155537477
9-[(2-chloro-3,4-dimethoxyphenyl)methyl]-6-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;hydrochloride
CID 67701046
9-[[4-[(3,6-dimethylcarbazol-9-yl)methyl]phenyl]methyl]-3,6-dimethylcarbazole
CID 58883537
9-benzyl-5-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole
CID 91006614
9-[(E)-2-(3,4-dichlorophenyl)prop-1-enyl]-6-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole
CID 118227525
N-hydroxy-4-(1,2,3,4-tetrahydropyrido[3,4-b]indol-9-ylmethyl)benzamide
CID 50899051
4-benzyl-2,7-dimethyl-1,3-dihydropyrrolo[3,4-b]indole
CID 58159616
N,N-dibutyl-4-fluoroaniline
CID 15399711
ethyl 5-benzyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 68923339
1-(4-fluorophenyl)-2-(9-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-1-phenylethanol
CID 143985577

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-4-[(6-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)methyl]aniline?
The IUPAC name of N,N-dibutyl-4-[(6-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)methyl]aniline (CID 67702471) is N,N-dibutyl-4-[(6-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)methyl]aniline.
What is the SMILES notation for N,N-dibutyl-4-[(6-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)methyl]aniline?
The canonical SMILES for N,N-dibutyl-4-[(6-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)methyl]aniline is CCCCN(CCCC)c1ccc(Cn2c3c(c4cc(C)ccc42)CCNC3)cc1.
What is the InChIKey of N,N-dibutyl-4-[(6-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)methyl]aniline?
The InChIKey is XWEKSYQCYZIEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3/c1-4-6-16-29(17-7-5-2)23-11-9-22(10-12-23)20-30-26-13-8-21(3)18-25(26)24-14-15-28-19-27(24)30/h8-13,18,28H,4-7,14-17,19-20H2,1-3H3.
What are the key properties of N,N-dibutyl-4-[(6-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)methyl]aniline?
N,N-dibutyl-4-[(6-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)methyl]aniline has a molecular weight of 403.61 g/mol, XLogP of 6.05, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-4-[(6-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)methyl]aniline is sourced from PubChem (CID 67702471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).