1-benzyl-4-[5-fluoro-3-[2-(triazol-1-yl)ethyl]-1H-indol-2-yl]-N,N-dimethylcyclohex-3-en-1-amine

C27H30FN5 — CID 57475057

IUPAC1-benzyl-4-[5-fluoro-3-[2-(triazol-1-yl)ethyl]-1H-indol-2-yl]-N,N-dimethylcyclohex-3-en-1-amine
SMILESCN(C)C1(Cc2ccccc2)CC=C(c2[nH]c3ccc(F)cc3c2CCn2ccnn2)CC1
InChIInChI=1S/C27H30FN5/c1-32(2)27(19-20-6-4-3-5-7-20)13-10-21(11-14-27)26-23(12-16-33-17-15-29-31-33)24-18-22(28)8-9-25(24)30-26/h3-10,15,17-18,30H,11-14,16,19H2,1-2H3
InChIKeyRJLNWBDNIIOLQB-UHFFFAOYSA-N
MW443.57 g/mol
LogP5.25
Rot. Bonds7

About 1-benzyl-4-[5-fluoro-3-[2-(triazol-1-yl)ethyl]-1H-indol-2-yl]-N,N-dimethylcyclohex-3-en-1-amine

1-benzyl-4-[5-fluoro-3-[2-(triazol-1-yl)ethyl]-1H-indol-2-yl]-N,N-dimethylcyclohex-3-en-1-amine (PubChem CID 57475057) has the molecular formula C27H30FN5 and a molecular weight of 443.57 g/mol. Its IUPAC name is 1-benzyl-4-[5-fluoro-3-[2-(triazol-1-yl)ethyl]-1H-indol-2-yl]-N,N-dimethylcyclohex-3-en-1-amine.

Molecular Properties

Compound Name1-benzyl-4-[5-fluoro-3-[2-(triazol-1-yl)ethyl]-1H-indol-2-yl]-N,N-dimethylcyclohex-3-en-1-amine
PubChem CID57475057
Molecular FormulaC27H30FN5
Molecular Weight443.57 g/mol
Exact Mass443.25
IUPAC Name1-benzyl-4-[5-fluoro-3-[2-(triazol-1-yl)ethyl]-1H-indol-2-yl]-N,N-dimethylcyclohex-3-en-1-amine
SMILESCN(C)C1(Cc2ccccc2)CC=C(c2[nH]c3ccc(F)cc3c2CCn2ccnn2)CC1
InChIInChI=1S/C27H30FN5/c1-32(2)27(19-20-6-4-3-5-7-20)13-10-21(11-14-27)26-23(12-16-33-17-15-29-31-33)24-18-22(28)8-9-25(24)30-26/h3-10,15,17-18,30H,11-14,16,19H2,1-2H3
InChIKeyRJLNWBDNIIOLQB-UHFFFAOYSA-N
XLogP5.25
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.57
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[5-fluoro-3-[2-(triazol-1-yl)ethyl]-1H-indol-2-yl]-N,N-dimethylcyclohex-3-en-1-amine?
The IUPAC name of 1-benzyl-4-[5-fluoro-3-[2-(triazol-1-yl)ethyl]-1H-indol-2-yl]-N,N-dimethylcyclohex-3-en-1-amine (CID 57475057) is 1-benzyl-4-[5-fluoro-3-[2-(triazol-1-yl)ethyl]-1H-indol-2-yl]-N,N-dimethylcyclohex-3-en-1-amine.
What is the SMILES notation for 1-benzyl-4-[5-fluoro-3-[2-(triazol-1-yl)ethyl]-1H-indol-2-yl]-N,N-dimethylcyclohex-3-en-1-amine?
The canonical SMILES for 1-benzyl-4-[5-fluoro-3-[2-(triazol-1-yl)ethyl]-1H-indol-2-yl]-N,N-dimethylcyclohex-3-en-1-amine is CN(C)C1(Cc2ccccc2)CC=C(c2[nH]c3ccc(F)cc3c2CCn2ccnn2)CC1.
What is the InChIKey of 1-benzyl-4-[5-fluoro-3-[2-(triazol-1-yl)ethyl]-1H-indol-2-yl]-N,N-dimethylcyclohex-3-en-1-amine?
The InChIKey is RJLNWBDNIIOLQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5/c1-32(2)27(19-20-6-4-3-5-7-20)13-10-21(11-14-27)26-23(12-16-33-17-15-29-31-33)24-18-22(28)8-9-25(24)30-26/h3-10,15,17-18,30H,11-14,16,19H2,1-2H3.
What are the key properties of 1-benzyl-4-[5-fluoro-3-[2-(triazol-1-yl)ethyl]-1H-indol-2-yl]-N,N-dimethylcyclohex-3-en-1-amine?
1-benzyl-4-[5-fluoro-3-[2-(triazol-1-yl)ethyl]-1H-indol-2-yl]-N,N-dimethylcyclohex-3-en-1-amine has a molecular weight of 443.57 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[5-fluoro-3-[2-(triazol-1-yl)ethyl]-1H-indol-2-yl]-N,N-dimethylcyclohex-3-en-1-amine is sourced from PubChem (CID 57475057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).