methyl 3-[[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]methyl]-1-phenylindole-6-carboxylate

C32H35N3O3 — CID 22048778

IUPACmethyl 3-[[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]methyl]-1-phenylindole-6-carboxylate
SMILESCOC(=O)c1ccc2c(CN3CCC(c4cccc(NC(=O)C(C)C)c4)CC3)cn(-c3ccccc3)c2c1
InChIInChI=1S/C32H35N3O3/c1-22(2)31(36)33-27-9-7-8-24(18-27)23-14-16-34(17-15-23)20-26-21-35(28-10-5-4-6-11-28)30-19-25(32(37)38-3)12-13-29(26)30/h4-13,18-19,21-23H,14-17,20H2,1-3H3,(H,33,36)
InChIKeyCPCFBKZDWSOHSF-UHFFFAOYSA-N
MW509.65 g/mol
LogP6.39
Rot. Bonds7

About methyl 3-[[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]methyl]-1-phenylindole-6-carboxylate

methyl 3-[[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]methyl]-1-phenylindole-6-carboxylate (PubChem CID 22048778) has the molecular formula C32H35N3O3 and a molecular weight of 509.65 g/mol. Its IUPAC name is methyl 3-[[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]methyl]-1-phenylindole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]methyl]-1-phenylindole-6-carboxylate
PubChem CID22048778
Molecular FormulaC32H35N3O3
Molecular Weight509.65 g/mol
Exact Mass509.27
IUPAC Namemethyl 3-[[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]methyl]-1-phenylindole-6-carboxylate
SMILESCOC(=O)c1ccc2c(CN3CCC(c4cccc(NC(=O)C(C)C)c4)CC3)cn(-c3ccccc3)c2c1
InChIInChI=1S/C32H35N3O3/c1-22(2)31(36)33-27-9-7-8-24(18-27)23-14-16-34(17-15-23)20-26-21-35(28-10-5-4-6-11-28)30-19-25(32(37)38-3)12-13-29(26)30/h4-13,18-19,21-23H,14-17,20H2,1-3H3,(H,33,36)
InChIKeyCPCFBKZDWSOHSF-UHFFFAOYSA-N
XLogP6.39
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.65
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-N-[3-[1-[(1-phenyl-6-phenylmethoxyindol-3-yl)methyl]piperidin-4-yl]phenyl]propanamide
CID 22048594
N-[3-[1-[[6-chloro-1-(2-chlorophenyl)indol-3-yl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 22048772
N-[3-[1-[[1-(2-chlorophenyl)indol-3-yl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 22049142
N-[3-[1-(2-aminoethyl)piperidin-4-yl]phenyl]-2-methylpropanamide
CID 16757469
N-[3-[1-[[6-chloro-1-(4-fluorophenyl)indol-3-yl]methyl]piperidin-4-yl]phenyl]cyclopropanecarboxamide
CID 22049113
2-methyl-N-[3-[1-(5-oxo-5-phenylpentyl)piperidin-4-yl]phenyl]propanamide
CID 22049393
2-methyl-N-[3-[1-(3-phenylbut-3-enyl)piperidin-4-yl]phenyl]propanamide
CID 142203721
N-[3-[1-[[1-[2-[fluoro-bis(phosphanyl)methyl]phenyl]indol-4-yl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 142203482
2-methyl-N-[3-[1-[[4-(3-methylbutoxy)naphthalen-1-yl]methyl]piperidin-4-yl]phenyl]propanamide
CID 22048876
2-methyl-N-[3-[1-(3-phenyl-3-propan-2-yloxypropyl)piperidin-4-yl]phenyl]propanamide
CID 22049411
N-[3-[1-[(6-fluoro-1H-indol-3-yl)methyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 22049315
N-[3-[1-[2-(3-chlorophenoxy)-2-phenylethyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 22048834

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]methyl]-1-phenylindole-6-carboxylate?
The IUPAC name of methyl 3-[[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]methyl]-1-phenylindole-6-carboxylate (CID 22048778) is methyl 3-[[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]methyl]-1-phenylindole-6-carboxylate.
What is the SMILES notation for methyl 3-[[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]methyl]-1-phenylindole-6-carboxylate?
The canonical SMILES for methyl 3-[[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]methyl]-1-phenylindole-6-carboxylate is COC(=O)c1ccc2c(CN3CCC(c4cccc(NC(=O)C(C)C)c4)CC3)cn(-c3ccccc3)c2c1.
What is the InChIKey of methyl 3-[[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]methyl]-1-phenylindole-6-carboxylate?
The InChIKey is CPCFBKZDWSOHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O3/c1-22(2)31(36)33-27-9-7-8-24(18-27)23-14-16-34(17-15-23)20-26-21-35(28-10-5-4-6-11-28)30-19-25(32(37)38-3)12-13-29(26)30/h4-13,18-19,21-23H,14-17,20H2,1-3H3,(H,33,36).
What are the key properties of methyl 3-[[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]methyl]-1-phenylindole-6-carboxylate?
methyl 3-[[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]methyl]-1-phenylindole-6-carboxylate has a molecular weight of 509.65 g/mol, XLogP of 6.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]methyl]-1-phenylindole-6-carboxylate is sourced from PubChem (CID 22048778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).