3-[[4-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(3-ethenylphenyl)methyl]piperazin-1-yl]methyl]-1H-indole

C31H33N7 — CID 158053867

IUPAC3-[[4-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(3-ethenylphenyl)methyl]piperazin-1-yl]methyl]-1H-indole
SMILESC=Cc1cccc([C@H](c2nnnn2-c2c(C)cccc2C)N2CCN(Cc3c[nH]c4ccccc34)CC2)c1
InChIInChI=1S/C31H33N7/c1-4-24-11-8-12-25(19-24)30(31-33-34-35-38(31)29-22(2)9-7-10-23(29)3)37-17-15-36(16-18-37)21-26-20-32-28-14-6-5-13-27(26)28/h4-14,19-20,30,32H,1,15-18,21H2,2-3H3/t30-/m1/s1
InChIKeyFJUNMPPPPKFACX-SSEXGKCCSA-N
MW503.65 g/mol
LogP5.31
Rot. Bonds7

About 3-[[4-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(3-ethenylphenyl)methyl]piperazin-1-yl]methyl]-1H-indole

3-[[4-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(3-ethenylphenyl)methyl]piperazin-1-yl]methyl]-1H-indole (PubChem CID 158053867) has the molecular formula C31H33N7 and a molecular weight of 503.65 g/mol. Its IUPAC name is 3-[[4-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(3-ethenylphenyl)methyl]piperazin-1-yl]methyl]-1H-indole.

Molecular Properties

Compound Name3-[[4-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(3-ethenylphenyl)methyl]piperazin-1-yl]methyl]-1H-indole
PubChem CID158053867
Molecular FormulaC31H33N7
Molecular Weight503.65 g/mol
Exact Mass503.28
IUPAC Name3-[[4-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(3-ethenylphenyl)methyl]piperazin-1-yl]methyl]-1H-indole
SMILESC=Cc1cccc([C@H](c2nnnn2-c2c(C)cccc2C)N2CCN(Cc3c[nH]c4ccccc34)CC2)c1
InChIInChI=1S/C31H33N7/c1-4-24-11-8-12-25(19-24)30(31-33-34-35-38(31)29-22(2)9-7-10-23(29)3)37-17-15-36(16-18-37)21-26-20-32-28-14-6-5-13-27(26)28/h4-14,19-20,30,32H,1,15-18,21H2,2-3H3/t30-/m1/s1
InChIKeyFJUNMPPPPKFACX-SSEXGKCCSA-N
XLogP5.31
TPSA65.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.65
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(3-phenylphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine
CID 68692949
1-[(S)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(3-phenylphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine
CID 91353882
1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(3-phenoxyphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 11692533
1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]-4-(3-phenylprop-2-enyl)piperazine
CID 68695281
1-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine
CID 91551545
1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine
CID 68690019
1-[[3-(3,4-dichlorophenoxy)phenyl]-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-(3-phenylprop-2-enyl)piperazine
CID 68696533
1-[(S)-[3-(3,4-dichlorophenoxy)phenyl]-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-(3-phenylprop-2-enyl)piperazine
CID 91212151
1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-pyridin-4-ylmethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 11641270
1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-phenylphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine
CID 68690266
3-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-1H-indole
CID 674171
1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine
CID 68693822

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(3-ethenylphenyl)methyl]piperazin-1-yl]methyl]-1H-indole?
The IUPAC name of 3-[[4-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(3-ethenylphenyl)methyl]piperazin-1-yl]methyl]-1H-indole (CID 158053867) is 3-[[4-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(3-ethenylphenyl)methyl]piperazin-1-yl]methyl]-1H-indole.
What is the SMILES notation for 3-[[4-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(3-ethenylphenyl)methyl]piperazin-1-yl]methyl]-1H-indole?
The canonical SMILES for 3-[[4-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(3-ethenylphenyl)methyl]piperazin-1-yl]methyl]-1H-indole is C=Cc1cccc([C@H](c2nnnn2-c2c(C)cccc2C)N2CCN(Cc3c[nH]c4ccccc34)CC2)c1.
What is the InChIKey of 3-[[4-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(3-ethenylphenyl)methyl]piperazin-1-yl]methyl]-1H-indole?
The InChIKey is FJUNMPPPPKFACX-SSEXGKCCSA-N. The full InChI is InChI=1S/C31H33N7/c1-4-24-11-8-12-25(19-24)30(31-33-34-35-38(31)29-22(2)9-7-10-23(29)3)37-17-15-36(16-18-37)21-26-20-32-28-14-6-5-13-27(26)28/h4-14,19-20,30,32H,1,15-18,21H2,2-3H3/t30-/m1/s1.
What are the key properties of 3-[[4-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(3-ethenylphenyl)methyl]piperazin-1-yl]methyl]-1H-indole?
3-[[4-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(3-ethenylphenyl)methyl]piperazin-1-yl]methyl]-1H-indole has a molecular weight of 503.65 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(3-ethenylphenyl)methyl]piperazin-1-yl]methyl]-1H-indole is sourced from PubChem (CID 158053867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).