(4-heptoxyphenyl)-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]piperidin-1-yl]methanone

C35H39F3N2O2 — CID 46089898

IUPAC(4-heptoxyphenyl)-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]piperidin-1-yl]methanone
SMILESCCCCCCCOc1ccc(C(=O)N2CCC(c3cn(Cc4ccc(C(F)(F)F)cc4)c4ccccc34)CC2)cc1
InChIInChI=1S/C35H39F3N2O2/c1-2-3-4-5-8-23-42-30-17-13-28(14-18-30)34(41)39-21-19-27(20-22-39)32-25-40(33-10-7-6-9-31(32)33)24-26-11-15-29(16-12-26)35(36,37)38/h6-7,9-18,25,27H,2-5,8,19-24H2,1H3
InChIKeyRWSUZUVQOGCPOM-UHFFFAOYSA-N
MW576.70 g/mol
LogP9.08
Rot. Bonds11

About (4-heptoxyphenyl)-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]piperidin-1-yl]methanone

(4-heptoxyphenyl)-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]piperidin-1-yl]methanone (PubChem CID 46089898) has the molecular formula C35H39F3N2O2 and a molecular weight of 576.70 g/mol. Its IUPAC name is (4-heptoxyphenyl)-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-heptoxyphenyl)-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]piperidin-1-yl]methanone
PubChem CID46089898
Molecular FormulaC35H39F3N2O2
Molecular Weight576.70 g/mol
Exact Mass576.30
IUPAC Name(4-heptoxyphenyl)-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]piperidin-1-yl]methanone
SMILESCCCCCCCOc1ccc(C(=O)N2CCC(c3cn(Cc4ccc(C(F)(F)F)cc4)c4ccccc34)CC2)cc1
InChIInChI=1S/C35H39F3N2O2/c1-2-3-4-5-8-23-42-30-17-13-28(14-18-30)34(41)39-21-19-27(20-22-39)32-25-40(33-10-7-6-9-31(32)33)24-26-11-15-29(16-12-26)35(36,37)38/h6-7,9-18,25,27H,2-5,8,19-24H2,1H3
InChIKeyRWSUZUVQOGCPOM-UHFFFAOYSA-N
XLogP9.08
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.70
LogP ≤ 59.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxyphenyl)(1-pentyl-1H-indol-3-yl)methanone
CID 56841530
Pci-34051
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CID 5327044
1,2,3,4-Tetrahydro pyrido[3,4-b]indole 29
CID 6539944
5-(benzyloxy)-1-(oxan-4-ylmethyl)-3-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-1H-indole
CID 11597475
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CID 44472995
4-(3-{4-[(S)-1-(4-Isobutyl-phenyl)-ethoxy]-benzoyl}-indol-1-yl)-butyric acid
CID 9805325
Butoprozine
CID 71959
TNF-alpha Inhibitor
CID 16079006
1-benzyl-N-(3,4-difluorobenzyl)-6-ethoxy-2-isopropyl-1H-indole-3-carboxamide
CID 25059487
1-Benzyl-N-(3,4-difluorobenzyl)-2-isopropyl-6-propoxy-1H-indole-3-carboxamide
CID 25059488

Frequently Asked Questions

What is the IUPAC name of (4-heptoxyphenyl)-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]piperidin-1-yl]methanone?
The IUPAC name of (4-heptoxyphenyl)-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]piperidin-1-yl]methanone (CID 46089898) is (4-heptoxyphenyl)-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (4-heptoxyphenyl)-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]piperidin-1-yl]methanone?
The canonical SMILES for (4-heptoxyphenyl)-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]piperidin-1-yl]methanone is CCCCCCCOc1ccc(C(=O)N2CCC(c3cn(Cc4ccc(C(F)(F)F)cc4)c4ccccc34)CC2)cc1.
What is the InChIKey of (4-heptoxyphenyl)-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]piperidin-1-yl]methanone?
The InChIKey is RWSUZUVQOGCPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39F3N2O2/c1-2-3-4-5-8-23-42-30-17-13-28(14-18-30)34(41)39-21-19-27(20-22-39)32-25-40(33-10-7-6-9-31(32)33)24-26-11-15-29(16-12-26)35(36,37)38/h6-7,9-18,25,27H,2-5,8,19-24H2,1H3.
What are the key properties of (4-heptoxyphenyl)-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]piperidin-1-yl]methanone?
(4-heptoxyphenyl)-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]piperidin-1-yl]methanone has a molecular weight of 576.70 g/mol, XLogP of 9.08, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-heptoxyphenyl)-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 46089898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).