1-butyl-4,4-bis(5-fluoro-3-methyl-1H-indol-2-yl)-N,N-dimethylcyclohexan-1-amine

C30H37F2N3 — CID 44512840

IUPAC1-butyl-4,4-bis(5-fluoro-3-methyl-1H-indol-2-yl)-N,N-dimethylcyclohexan-1-amine
SMILESCCCCC1(N(C)C)CCC(c2[nH]c3ccc(F)cc3c2C)(c2[nH]c3ccc(F)cc3c2C)CC1
InChIInChI=1S/C30H37F2N3/c1-6-7-12-29(35(4)5)13-15-30(16-14-29,27-19(2)23-17-21(31)8-10-25(23)33-27)28-20(3)24-18-22(32)9-11-26(24)34-28/h8-11,17-18,33-34H,6-7,12-16H2,1-5H3
InChIKeyIKMCGLBRZOQHPZ-UHFFFAOYSA-N
MW477.64 g/mol
LogP7.89
Rot. Bonds6

About 1-butyl-4,4-bis(5-fluoro-3-methyl-1H-indol-2-yl)-N,N-dimethylcyclohexan-1-amine

1-butyl-4,4-bis(5-fluoro-3-methyl-1H-indol-2-yl)-N,N-dimethylcyclohexan-1-amine (PubChem CID 44512840) has the molecular formula C30H37F2N3 and a molecular weight of 477.64 g/mol. Its IUPAC name is 1-butyl-4,4-bis(5-fluoro-3-methyl-1H-indol-2-yl)-N,N-dimethylcyclohexan-1-amine.

Molecular Properties

Compound Name1-butyl-4,4-bis(5-fluoro-3-methyl-1H-indol-2-yl)-N,N-dimethylcyclohexan-1-amine
PubChem CID44512840
Molecular FormulaC30H37F2N3
Molecular Weight477.64 g/mol
Exact Mass477.30
IUPAC Name1-butyl-4,4-bis(5-fluoro-3-methyl-1H-indol-2-yl)-N,N-dimethylcyclohexan-1-amine
SMILESCCCCC1(N(C)C)CCC(c2[nH]c3ccc(F)cc3c2C)(c2[nH]c3ccc(F)cc3c2C)CC1
InChIInChI=1S/C30H37F2N3/c1-6-7-12-29(35(4)5)13-15-30(16-14-29,27-19(2)23-17-21(31)8-10-25(23)33-27)28-20(3)24-18-22(32)9-11-26(24)34-28/h8-11,17-18,33-34H,6-7,12-16H2,1-5H3
InChIKeyIKMCGLBRZOQHPZ-UHFFFAOYSA-N
XLogP7.89
TPSA34.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.64
LogP ≤ 57.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-4,4-bis(5-fluoro-3-methyl-1H-indol-2-yl)-N,N-dimethylcyclohexan-1-amine?
The IUPAC name of 1-butyl-4,4-bis(5-fluoro-3-methyl-1H-indol-2-yl)-N,N-dimethylcyclohexan-1-amine (CID 44512840) is 1-butyl-4,4-bis(5-fluoro-3-methyl-1H-indol-2-yl)-N,N-dimethylcyclohexan-1-amine.
What is the SMILES notation for 1-butyl-4,4-bis(5-fluoro-3-methyl-1H-indol-2-yl)-N,N-dimethylcyclohexan-1-amine?
The canonical SMILES for 1-butyl-4,4-bis(5-fluoro-3-methyl-1H-indol-2-yl)-N,N-dimethylcyclohexan-1-amine is CCCCC1(N(C)C)CCC(c2[nH]c3ccc(F)cc3c2C)(c2[nH]c3ccc(F)cc3c2C)CC1.
What is the InChIKey of 1-butyl-4,4-bis(5-fluoro-3-methyl-1H-indol-2-yl)-N,N-dimethylcyclohexan-1-amine?
The InChIKey is IKMCGLBRZOQHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F2N3/c1-6-7-12-29(35(4)5)13-15-30(16-14-29,27-19(2)23-17-21(31)8-10-25(23)33-27)28-20(3)24-18-22(32)9-11-26(24)34-28/h8-11,17-18,33-34H,6-7,12-16H2,1-5H3.
What are the key properties of 1-butyl-4,4-bis(5-fluoro-3-methyl-1H-indol-2-yl)-N,N-dimethylcyclohexan-1-amine?
1-butyl-4,4-bis(5-fluoro-3-methyl-1H-indol-2-yl)-N,N-dimethylcyclohexan-1-amine has a molecular weight of 477.64 g/mol, XLogP of 7.89, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4,4-bis(5-fluoro-3-methyl-1H-indol-2-yl)-N,N-dimethylcyclohexan-1-amine is sourced from PubChem (CID 44512840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).