1-methyl-3-[[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indole-5-carbonitrile

C27H30F3N5 — CID 171355604

IUPAC1-methyl-3-[[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indole-5-carbonitrile
SMILESCn1cc(CN2CCN(Cc3ccc(C(F)(F)F)cc3N3CCCC3)CC2)c2cc(C#N)ccc21
InChIInChI=1S/C27H30F3N5/c1-32-17-22(24-14-20(16-31)4-7-25(24)32)19-34-12-10-33(11-13-34)18-21-5-6-23(27(28,29)30)15-26(21)35-8-2-3-9-35/h4-7,14-15,17H,2-3,8-13,18-19H2,1H3
InChIKeyHCUFWFZWFHQZAQ-UHFFFAOYSA-N
MW481.57 g/mol
LogP4.99
Rot. Bonds5

About 1-methyl-3-[[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indole-5-carbonitrile

1-methyl-3-[[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indole-5-carbonitrile (PubChem CID 171355604) has the molecular formula C27H30F3N5 and a molecular weight of 481.57 g/mol. Its IUPAC name is 1-methyl-3-[[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indole-5-carbonitrile.

Molecular Properties

Compound Name1-methyl-3-[[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indole-5-carbonitrile
PubChem CID171355604
Molecular FormulaC27H30F3N5
Molecular Weight481.57 g/mol
Exact Mass481.25
IUPAC Name1-methyl-3-[[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indole-5-carbonitrile
SMILESCn1cc(CN2CCN(Cc3ccc(C(F)(F)F)cc3N3CCCC3)CC2)c2cc(C#N)ccc21
InChIInChI=1S/C27H30F3N5/c1-32-17-22(24-14-20(16-31)4-7-25(24)32)19-34-12-10-33(11-13-34)18-21-5-6-23(27(28,29)30)15-26(21)35-8-2-3-9-35/h4-7,14-15,17H,2-3,8-13,18-19H2,1H3
InChIKeyHCUFWFZWFHQZAQ-UHFFFAOYSA-N
XLogP4.99
TPSA38.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 621659
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CID 11412513
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CID 56652458
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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indole-5-carbonitrile?
The IUPAC name of 1-methyl-3-[[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indole-5-carbonitrile (CID 171355604) is 1-methyl-3-[[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indole-5-carbonitrile.
What is the SMILES notation for 1-methyl-3-[[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indole-5-carbonitrile?
The canonical SMILES for 1-methyl-3-[[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indole-5-carbonitrile is Cn1cc(CN2CCN(Cc3ccc(C(F)(F)F)cc3N3CCCC3)CC2)c2cc(C#N)ccc21.
What is the InChIKey of 1-methyl-3-[[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indole-5-carbonitrile?
The InChIKey is HCUFWFZWFHQZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N5/c1-32-17-22(24-14-20(16-31)4-7-25(24)32)19-34-12-10-33(11-13-34)18-21-5-6-23(27(28,29)30)15-26(21)35-8-2-3-9-35/h4-7,14-15,17H,2-3,8-13,18-19H2,1H3.
What are the key properties of 1-methyl-3-[[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indole-5-carbonitrile?
1-methyl-3-[[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indole-5-carbonitrile has a molecular weight of 481.57 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indole-5-carbonitrile is sourced from PubChem (CID 171355604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).