4-[5-tert-butyl-2-(3,4-diethoxyphenyl)-1H-indol-3-yl]butan-1-amine

C26H36N2O2 — CID 4298513

IUPAC4-[5-tert-butyl-2-(3,4-diethoxyphenyl)-1H-indol-3-yl]butan-1-amine
SMILESCCOc1ccc(-c2[nH]c3ccc(C(C)(C)C)cc3c2CCCCN)cc1OCC
InChIInChI=1S/C26H36N2O2/c1-6-29-23-14-11-18(16-24(23)30-7-2)25-20(10-8-9-15-27)21-17-19(26(3,4)5)12-13-22(21)28-25/h11-14,16-17,28H,6-10,15,27H2,1-5H3
InChIKeyCMDHCLUTMHHMFO-UHFFFAOYSA-N
MW408.59 g/mol
LogP6.21
Rot. Bonds9

About 4-[5-tert-butyl-2-(3,4-diethoxyphenyl)-1H-indol-3-yl]butan-1-amine

4-[5-tert-butyl-2-(3,4-diethoxyphenyl)-1H-indol-3-yl]butan-1-amine (PubChem CID 4298513) has the molecular formula C26H36N2O2 and a molecular weight of 408.59 g/mol. Its IUPAC name is 4-[5-tert-butyl-2-(3,4-diethoxyphenyl)-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[5-tert-butyl-2-(3,4-diethoxyphenyl)-1H-indol-3-yl]butan-1-amine
PubChem CID4298513
Molecular FormulaC26H36N2O2
Molecular Weight408.59 g/mol
Exact Mass408.28
IUPAC Name4-[5-tert-butyl-2-(3,4-diethoxyphenyl)-1H-indol-3-yl]butan-1-amine
SMILESCCOc1ccc(-c2[nH]c3ccc(C(C)(C)C)cc3c2CCCCN)cc1OCC
InChIInChI=1S/C26H36N2O2/c1-6-29-23-14-11-18(16-24(23)30-7-2)25-20(10-8-9-15-27)21-17-19(26(3,4)5)12-13-22(21)28-25/h11-14,16-17,28H,6-10,15,27H2,1-5H3
InChIKeyCMDHCLUTMHHMFO-UHFFFAOYSA-N
XLogP6.21
TPSA60.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.59
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[5-tert-butyl-2-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 3307604
4-[5-tert-butyl-2-(4-methoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 5131394
4-[2-(3,4-diethoxyphenyl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 4315259
4-[5-tert-butyl-2-(5-chloro-2-methoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 5243590
4-[5-tert-butyl-2-(2-methylphenyl)-1H-indol-3-yl]butan-1-amine
CID 4312932
4-[2-(1,3-benzodioxol-5-yl)-5-ethoxy-1H-indol-3-yl]butan-1-amine
CID 3605261
4-[5-methyl-2-(4-methylphenyl)-1H-indol-3-yl]butan-1-amine
CID 4033296
4-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine
CID 3998178
2-[3-(4-aminobutyl)-2-(4-tert-butylphenyl)-1H-indol-5-yl]acetic acid
CID 3972903
3-(4-aminobutyl)-2-(3,4-dimethoxyphenyl)-1H-indole-5-carbonitrile
CID 4213545
4-(5-tert-butyl-2-ethoxyphenyl)butan-1-amine
CID 83935499
4-[5-ethoxy-2-(3-phenoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 4309736

Frequently Asked Questions

What is the IUPAC name of 4-[5-tert-butyl-2-(3,4-diethoxyphenyl)-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[5-tert-butyl-2-(3,4-diethoxyphenyl)-1H-indol-3-yl]butan-1-amine (CID 4298513) is 4-[5-tert-butyl-2-(3,4-diethoxyphenyl)-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[5-tert-butyl-2-(3,4-diethoxyphenyl)-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[5-tert-butyl-2-(3,4-diethoxyphenyl)-1H-indol-3-yl]butan-1-amine is CCOc1ccc(-c2[nH]c3ccc(C(C)(C)C)cc3c2CCCCN)cc1OCC.
What is the InChIKey of 4-[5-tert-butyl-2-(3,4-diethoxyphenyl)-1H-indol-3-yl]butan-1-amine?
The InChIKey is CMDHCLUTMHHMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O2/c1-6-29-23-14-11-18(16-24(23)30-7-2)25-20(10-8-9-15-27)21-17-19(26(3,4)5)12-13-22(21)28-25/h11-14,16-17,28H,6-10,15,27H2,1-5H3.
What are the key properties of 4-[5-tert-butyl-2-(3,4-diethoxyphenyl)-1H-indol-3-yl]butan-1-amine?
4-[5-tert-butyl-2-(3,4-diethoxyphenyl)-1H-indol-3-yl]butan-1-amine has a molecular weight of 408.59 g/mol, XLogP of 6.21, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-tert-butyl-2-(3,4-diethoxyphenyl)-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 4298513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).