4-(2-dibenzothiophen-2-yl-7-propan-2-yl-1H-indol-3-yl)butan-1-amine

C27H28N2S — CID 3396019

IUPAC4-(2-dibenzothiophen-2-yl-7-propan-2-yl-1H-indol-3-yl)butan-1-amine
SMILESCC(C)c1cccc2c(CCCCN)c(-c3ccc4sc5ccccc5c4c3)[nH]c12
InChIInChI=1S/C27H28N2S/c1-17(2)19-10-7-11-22-21(9-5-6-15-28)26(29-27(19)22)18-13-14-25-23(16-18)20-8-3-4-12-24(20)30-25/h3-4,7-8,10-14,16-17,29H,5-6,9,15,28H2,1-2H3
InChIKeyNAMFBPMTQAFNLF-UHFFFAOYSA-N
MW412.60 g/mol
LogP7.61
Rot. Bonds6

About 4-(2-dibenzothiophen-2-yl-7-propan-2-yl-1H-indol-3-yl)butan-1-amine

4-(2-dibenzothiophen-2-yl-7-propan-2-yl-1H-indol-3-yl)butan-1-amine (PubChem CID 3396019) has the molecular formula C27H28N2S and a molecular weight of 412.60 g/mol. Its IUPAC name is 4-(2-dibenzothiophen-2-yl-7-propan-2-yl-1H-indol-3-yl)butan-1-amine.

Molecular Properties

Compound Name4-(2-dibenzothiophen-2-yl-7-propan-2-yl-1H-indol-3-yl)butan-1-amine
PubChem CID3396019
Molecular FormulaC27H28N2S
Molecular Weight412.60 g/mol
Exact Mass412.20
IUPAC Name4-(2-dibenzothiophen-2-yl-7-propan-2-yl-1H-indol-3-yl)butan-1-amine
SMILESCC(C)c1cccc2c(CCCCN)c(-c3ccc4sc5ccccc5c4c3)[nH]c12
InChIInChI=1S/C27H28N2S/c1-17(2)19-10-7-11-22-21(9-5-6-15-28)26(29-27(19)22)18-13-14-25-23(16-18)20-8-3-4-12-24(20)30-25/h3-4,7-8,10-14,16-17,29H,5-6,9,15,28H2,1-2H3
InChIKeyNAMFBPMTQAFNLF-UHFFFAOYSA-N
XLogP7.61
TPSA41.81 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.60
LogP ≤ 57.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(1-benzothiophen-2-yl)-7-propan-2-yl-1H-indol-3-yl]butan-1-amine
CID 4034894
3-(4-aminobutyl)-2-dibenzothiophen-2-yl-7-methyl-1H-indole-4-carboxylic acid
CID 3458963
4-(7-fluoro-2-naphthalen-2-yl-1H-indol-3-yl)butan-1-amine
CID 3891466
4-[7-butan-2-yl-2-[3-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine
CID 4989080
4-[2-(1-benzothiophen-2-yl)-7-methyl-1H-indol-3-yl]butan-1-amine
CID 3879590
4-[2-(5-bromothiophen-2-yl)-7-butan-2-yl-1H-indol-3-yl]butan-1-amine
CID 4997507
4-[2-(4-fluorophenyl)-7-methyl-1H-indol-3-yl]butan-1-amine
CID 4546289
4-[7-butan-2-yl-2-(2,6-dichlorophenyl)-1H-indol-3-yl]butan-1-amine
CID 3880736
4-[7-methyl-2-(3-phenoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 3895862
4-[2-(1-benzothiophen-3-yl)-7-fluoro-1H-indol-3-yl]butan-1-amine
CID 4537398
4-[2-(1,3-benzodioxol-5-yl)-7-fluoro-1H-indol-3-yl]butan-1-amine
CID 3270834
4-[7-ethyl-2-(4-ethylphenyl)-1H-indol-3-yl]butan-1-amine
CID 5034856

Frequently Asked Questions

What is the IUPAC name of 4-(2-dibenzothiophen-2-yl-7-propan-2-yl-1H-indol-3-yl)butan-1-amine?
The IUPAC name of 4-(2-dibenzothiophen-2-yl-7-propan-2-yl-1H-indol-3-yl)butan-1-amine (CID 3396019) is 4-(2-dibenzothiophen-2-yl-7-propan-2-yl-1H-indol-3-yl)butan-1-amine.
What is the SMILES notation for 4-(2-dibenzothiophen-2-yl-7-propan-2-yl-1H-indol-3-yl)butan-1-amine?
The canonical SMILES for 4-(2-dibenzothiophen-2-yl-7-propan-2-yl-1H-indol-3-yl)butan-1-amine is CC(C)c1cccc2c(CCCCN)c(-c3ccc4sc5ccccc5c4c3)[nH]c12.
What is the InChIKey of 4-(2-dibenzothiophen-2-yl-7-propan-2-yl-1H-indol-3-yl)butan-1-amine?
The InChIKey is NAMFBPMTQAFNLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2S/c1-17(2)19-10-7-11-22-21(9-5-6-15-28)26(29-27(19)22)18-13-14-25-23(16-18)20-8-3-4-12-24(20)30-25/h3-4,7-8,10-14,16-17,29H,5-6,9,15,28H2,1-2H3.
What are the key properties of 4-(2-dibenzothiophen-2-yl-7-propan-2-yl-1H-indol-3-yl)butan-1-amine?
4-(2-dibenzothiophen-2-yl-7-propan-2-yl-1H-indol-3-yl)butan-1-amine has a molecular weight of 412.60 g/mol, XLogP of 7.61, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-dibenzothiophen-2-yl-7-propan-2-yl-1H-indol-3-yl)butan-1-amine is sourced from PubChem (CID 3396019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).