tert-butyl 4-[2-[[3-(1-benzylindol-3-yl)-3-(3-methylphenyl)propyl]amino]ethyl]piperidine-1-carboxylate

C37H47N3O2 — CID 155124169

IUPACtert-butyl 4-[2-[[3-(1-benzylindol-3-yl)-3-(3-methylphenyl)propyl]amino]ethyl]piperidine-1-carboxylate
SMILESCc1cccc(C(CCNCCC2CCN(C(=O)OC(C)(C)C)CC2)c2cn(Cc3ccccc3)c3ccccc23)c1
InChIInChI=1S/C37H47N3O2/c1-28-11-10-14-31(25-28)32(18-22-38-21-17-29-19-23-39(24-20-29)36(41)42-37(2,3)4)34-27-40(26-30-12-6-5-7-13-30)35-16-9-8-15-33(34)35/h5-16,25,27,29,32,38H,17-24,26H2,1-4H3
InChIKeyHQXQIWLWHBTZRK-UHFFFAOYSA-N
MW565.80 g/mol
LogP8.15
Rot. Bonds10

About tert-butyl 4-[2-[[3-(1-benzylindol-3-yl)-3-(3-methylphenyl)propyl]amino]ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[[3-(1-benzylindol-3-yl)-3-(3-methylphenyl)propyl]amino]ethyl]piperidine-1-carboxylate (PubChem CID 155124169) has the molecular formula C37H47N3O2 and a molecular weight of 565.80 g/mol. Its IUPAC name is tert-butyl 4-[2-[[3-(1-benzylindol-3-yl)-3-(3-methylphenyl)propyl]amino]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[3-(1-benzylindol-3-yl)-3-(3-methylphenyl)propyl]amino]ethyl]piperidine-1-carboxylate
PubChem CID155124169
Molecular FormulaC37H47N3O2
Molecular Weight565.80 g/mol
Exact Mass565.37
IUPAC Nametert-butyl 4-[2-[[3-(1-benzylindol-3-yl)-3-(3-methylphenyl)propyl]amino]ethyl]piperidine-1-carboxylate
SMILESCc1cccc(C(CCNCCC2CCN(C(=O)OC(C)(C)C)CC2)c2cn(Cc3ccccc3)c3ccccc23)c1
InChIInChI=1S/C37H47N3O2/c1-28-11-10-14-31(25-28)32(18-22-38-21-17-29-19-23-39(24-20-29)36(41)42-37(2,3)4)34-27-40(26-30-12-6-5-7-13-30)35-16-9-8-15-33(34)35/h5-16,25,27,29,32,38H,17-24,26H2,1-4H3
InChIKeyHQXQIWLWHBTZRK-UHFFFAOYSA-N
XLogP8.15
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.80
LogP ≤ 58.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[2-[[3-(1-benzylindol-3-yl)-3-(3-methylphenyl)propyl]amino]ethyl]piperidine-1-carboxylate with MolForge

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Related Compounds

(3-bromo-1-phenylpropyl)benzene;tert-butyl 4-(2-aminoethyl)piperidine-1-carboxylate;tert-butyl 4-[2-(3,3-diphenylpropylamino)ethyl]piperidine-1-carboxylate
CID 161012704
3-(1-benzylindol-3-yl)-N-(2-methoxyethyl)-3-(3-methylphenyl)propanamide
CID 42774906
3-(3-methylphenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-1-piperidin-1-ylpropan-1-one
CID 3980086
(3S)-N-benzyl-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-methylphenyl)propanamide
CID 92952967
tert-butyl 4-[1-(3-methylphenyl)ethylamino]piperidine-1-carboxylate
CID 103781191
methyl 3-[1-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1-oxobutan-2-yl]indole-1-carboxylate
CID 118386751
4-[3-[1-(3-methylphenyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-oxopropyl]indol-1-yl]piperidine-1-carboxylic acid
CID 166691535
3-(1-benzylpyrrolo[2,3-c]pyridin-3-yl)-3-(3-methylphenyl)-N-(2-piperidin-4-ylethyl)propanamide;hydrochloride
CID 159593923
(3R)-N-[(2S)-butan-2-yl]-3-(3-methylphenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propanamide
CID 93114906
tert-butyl (3R)-3-[[2-(1-benzylindol-4-yl)oxyethylamino]methyl]piperidine-1-carboxylate
CID 156600253
(3R)-N-[(4-fluorophenyl)methyl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-methylphenyl)propanamide
CID 92957100
(3R)-3-(3-methylphenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-N-(3-morpholin-4-ylpropyl)propanamide
CID 92912022

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[3-(1-benzylindol-3-yl)-3-(3-methylphenyl)propyl]amino]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[3-(1-benzylindol-3-yl)-3-(3-methylphenyl)propyl]amino]ethyl]piperidine-1-carboxylate (CID 155124169) is tert-butyl 4-[2-[[3-(1-benzylindol-3-yl)-3-(3-methylphenyl)propyl]amino]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[3-(1-benzylindol-3-yl)-3-(3-methylphenyl)propyl]amino]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[3-(1-benzylindol-3-yl)-3-(3-methylphenyl)propyl]amino]ethyl]piperidine-1-carboxylate is Cc1cccc(C(CCNCCC2CCN(C(=O)OC(C)(C)C)CC2)c2cn(Cc3ccccc3)c3ccccc23)c1.
What is the InChIKey of tert-butyl 4-[2-[[3-(1-benzylindol-3-yl)-3-(3-methylphenyl)propyl]amino]ethyl]piperidine-1-carboxylate?
The InChIKey is HQXQIWLWHBTZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47N3O2/c1-28-11-10-14-31(25-28)32(18-22-38-21-17-29-19-23-39(24-20-29)36(41)42-37(2,3)4)34-27-40(26-30-12-6-5-7-13-30)35-16-9-8-15-33(34)35/h5-16,25,27,29,32,38H,17-24,26H2,1-4H3.
What are the key properties of tert-butyl 4-[2-[[3-(1-benzylindol-3-yl)-3-(3-methylphenyl)propyl]amino]ethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[[3-(1-benzylindol-3-yl)-3-(3-methylphenyl)propyl]amino]ethyl]piperidine-1-carboxylate has a molecular weight of 565.80 g/mol, XLogP of 8.15, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[3-(1-benzylindol-3-yl)-3-(3-methylphenyl)propyl]amino]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 155124169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).