4-[5-ethyl-2-(2-methoxy-5-methylsulfanylphenyl)-1H-indol-3-yl]butan-1-amine

C22H28N2OS — CID 3901641

IUPAC4-[5-ethyl-2-(2-methoxy-5-methylsulfanylphenyl)-1H-indol-3-yl]butan-1-amine
SMILESCCc1ccc2[nH]c(-c3cc(SC)ccc3OC)c(CCCCN)c2c1
InChIInChI=1S/C22H28N2OS/c1-4-15-8-10-20-18(13-15)17(7-5-6-12-23)22(24-20)19-14-16(26-3)9-11-21(19)25-2/h8-11,13-14,24H,4-7,12,23H2,1-3H3
InChIKeyHNDSQDJWHIWKDN-UHFFFAOYSA-N
MW368.55 g/mol
LogP5.41
Rot. Bonds8

About 4-[5-ethyl-2-(2-methoxy-5-methylsulfanylphenyl)-1H-indol-3-yl]butan-1-amine

4-[5-ethyl-2-(2-methoxy-5-methylsulfanylphenyl)-1H-indol-3-yl]butan-1-amine (PubChem CID 3901641) has the molecular formula C22H28N2OS and a molecular weight of 368.55 g/mol. Its IUPAC name is 4-[5-ethyl-2-(2-methoxy-5-methylsulfanylphenyl)-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[5-ethyl-2-(2-methoxy-5-methylsulfanylphenyl)-1H-indol-3-yl]butan-1-amine
PubChem CID3901641
Molecular FormulaC22H28N2OS
Molecular Weight368.55 g/mol
Exact Mass368.19
IUPAC Name4-[5-ethyl-2-(2-methoxy-5-methylsulfanylphenyl)-1H-indol-3-yl]butan-1-amine
SMILESCCc1ccc2[nH]c(-c3cc(SC)ccc3OC)c(CCCCN)c2c1
InChIInChI=1S/C22H28N2OS/c1-4-15-8-10-20-18(13-15)17(7-5-6-12-23)22(24-20)19-14-16(26-3)9-11-21(19)25-2/h8-11,13-14,24H,4-7,12,23H2,1-3H3
InChIKeyHNDSQDJWHIWKDN-UHFFFAOYSA-N
XLogP5.41
TPSA51.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.55
LogP ≤ 55.41
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-[2-(2-methoxy-5-methylsulfanylphenyl)-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 4649647
4-[5-ethyl-2-(2-methoxy-3-methylphenyl)-1H-indol-3-yl]butan-1-amine
CID 3931993
4-[6-chloro-2-(2-methoxy-5-methylsulfanylphenyl)-7-methyl-1H-indol-3-yl]butan-1-amine
CID 4233661
4-[5-bromo-7-chloro-2-(2-methoxy-5-methylsulfanylphenyl)-1H-indol-3-yl]butan-1-amine
CID 5136064
4-[5-tert-butyl-2-(5-chloro-2-methoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 5243590
4-[5-butyl-2-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 3914756
4-[3-(4-aminobutyl)-5-ethyl-1H-indol-2-yl]-N,N-dimethylaniline
CID 3525871
4-[2-(5-chloro-2-methoxyphenyl)-5-phenoxy-1H-indol-3-yl]butan-1-amine
CID 3539638
2-[3-(4-aminobutyl)-2-(2,3-dimethoxyphenyl)-1H-indol-5-yl]acetic acid
CID 5035920
4-[5-chloro-2-(4-ethylphenyl)-1H-indol-3-yl]butan-1-amine
CID 3990175
4-[2-(2,4-dimethoxyphenyl)-5-iodo-1H-indol-3-yl]butan-1-amine
CID 5031187
4-[5-butyl-2-(4-methylnaphthalen-1-yl)-1H-indol-3-yl]butan-1-amine
CID 5010457

Frequently Asked Questions

What is the IUPAC name of 4-[5-ethyl-2-(2-methoxy-5-methylsulfanylphenyl)-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[5-ethyl-2-(2-methoxy-5-methylsulfanylphenyl)-1H-indol-3-yl]butan-1-amine (CID 3901641) is 4-[5-ethyl-2-(2-methoxy-5-methylsulfanylphenyl)-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[5-ethyl-2-(2-methoxy-5-methylsulfanylphenyl)-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[5-ethyl-2-(2-methoxy-5-methylsulfanylphenyl)-1H-indol-3-yl]butan-1-amine is CCc1ccc2[nH]c(-c3cc(SC)ccc3OC)c(CCCCN)c2c1.
What is the InChIKey of 4-[5-ethyl-2-(2-methoxy-5-methylsulfanylphenyl)-1H-indol-3-yl]butan-1-amine?
The InChIKey is HNDSQDJWHIWKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2OS/c1-4-15-8-10-20-18(13-15)17(7-5-6-12-23)22(24-20)19-14-16(26-3)9-11-21(19)25-2/h8-11,13-14,24H,4-7,12,23H2,1-3H3.
What are the key properties of 4-[5-ethyl-2-(2-methoxy-5-methylsulfanylphenyl)-1H-indol-3-yl]butan-1-amine?
4-[5-ethyl-2-(2-methoxy-5-methylsulfanylphenyl)-1H-indol-3-yl]butan-1-amine has a molecular weight of 368.55 g/mol, XLogP of 5.41, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-ethyl-2-(2-methoxy-5-methylsulfanylphenyl)-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 3901641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).