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

C23H29ClN2O — CID 5243590

IUPAC4-[5-tert-butyl-2-(5-chloro-2-methoxyphenyl)-1H-indol-3-yl]butan-1-amine
SMILESCOc1ccc(Cl)cc1-c1[nH]c2ccc(C(C)(C)C)cc2c1CCCCN
InChIInChI=1S/C23H29ClN2O/c1-23(2,3)15-8-10-20-18(13-15)17(7-5-6-12-25)22(26-20)19-14-16(24)9-11-21(19)27-4/h8-11,13-14,26H,5-7,12,25H2,1-4H3
InChIKeyZGJFQWHVLRBABN-UHFFFAOYSA-N
MW384.95 g/mol
LogP6.08
Rot. Bonds6

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

4-[5-tert-butyl-2-(5-chloro-2-methoxyphenyl)-1H-indol-3-yl]butan-1-amine (PubChem CID 5243590) has the molecular formula C23H29ClN2O and a molecular weight of 384.95 g/mol. Its IUPAC name is 4-[5-tert-butyl-2-(5-chloro-2-methoxyphenyl)-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[5-tert-butyl-2-(5-chloro-2-methoxyphenyl)-1H-indol-3-yl]butan-1-amine
PubChem CID5243590
Molecular FormulaC23H29ClN2O
Molecular Weight384.95 g/mol
Exact Mass384.20
IUPAC Name4-[5-tert-butyl-2-(5-chloro-2-methoxyphenyl)-1H-indol-3-yl]butan-1-amine
SMILESCOc1ccc(Cl)cc1-c1[nH]c2ccc(C(C)(C)C)cc2c1CCCCN
InChIInChI=1S/C23H29ClN2O/c1-23(2,3)15-8-10-20-18(13-15)17(7-5-6-12-25)22(26-20)19-14-16(24)9-11-21(19)27-4/h8-11,13-14,26H,5-7,12,25H2,1-4H3
InChIKeyZGJFQWHVLRBABN-UHFFFAOYSA-N
XLogP6.08
TPSA51.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.95
LogP ≤ 56.08
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-(5-chloro-2-methoxyphenyl)-5-phenoxy-1H-indol-3-yl]butan-1-amine
CID 3539638
4-[5-tert-butyl-2-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 3307604
2-[5-tert-butyl-2-(5-chloro-2-methoxyphenyl)-1H-indol-3-yl]acetic acid
CID 3537628
4-[2-(2-methoxy-5-methylsulfanylphenyl)-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 4649647
4-[5-tert-butyl-2-(4-methoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 5131394
4-[5-tert-butyl-2-(2-methylphenyl)-1H-indol-3-yl]butan-1-amine
CID 4312932
4-[2-(5-chloro-2-methoxyphenyl)-6,7-dimethyl-1H-indol-3-yl]butan-1-amine
CID 5217496
4-[5-tert-butyl-2-(3,4-diethoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 4298513
5-tert-butyl-2-(5-chloro-2-methoxyphenyl)-1H-indole-3-carbaldehyde
CID 4640983
4-[5-chloro-2-(4-methoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 3892528
4-[2-(8-methoxy-2-methylquinolin-5-yl)-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 4310170
4-[5-chloro-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine
CID 3978108

Frequently Asked Questions

What is the IUPAC name of 4-[5-tert-butyl-2-(5-chloro-2-methoxyphenyl)-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[5-tert-butyl-2-(5-chloro-2-methoxyphenyl)-1H-indol-3-yl]butan-1-amine (CID 5243590) is 4-[5-tert-butyl-2-(5-chloro-2-methoxyphenyl)-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[5-tert-butyl-2-(5-chloro-2-methoxyphenyl)-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[5-tert-butyl-2-(5-chloro-2-methoxyphenyl)-1H-indol-3-yl]butan-1-amine is COc1ccc(Cl)cc1-c1[nH]c2ccc(C(C)(C)C)cc2c1CCCCN.
What is the InChIKey of 4-[5-tert-butyl-2-(5-chloro-2-methoxyphenyl)-1H-indol-3-yl]butan-1-amine?
The InChIKey is ZGJFQWHVLRBABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2O/c1-23(2,3)15-8-10-20-18(13-15)17(7-5-6-12-25)22(26-20)19-14-16(24)9-11-21(19)27-4/h8-11,13-14,26H,5-7,12,25H2,1-4H3.
What are the key properties of 4-[5-tert-butyl-2-(5-chloro-2-methoxyphenyl)-1H-indol-3-yl]butan-1-amine?
4-[5-tert-butyl-2-(5-chloro-2-methoxyphenyl)-1H-indol-3-yl]butan-1-amine has a molecular weight of 384.95 g/mol, XLogP of 6.08, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-tert-butyl-2-(5-chloro-2-methoxyphenyl)-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 5243590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).