3-(1H-indol-3-ylmethyl)-6-methyl-1-[2-(4-propylpiperazin-1-yl)-1,3-oxazol-5-yl]heptan-1-one

C27H38N4O2 — CID 157230108

IUPAC3-(1H-indol-3-ylmethyl)-6-methyl-1-[2-(4-propylpiperazin-1-yl)-1,3-oxazol-5-yl]heptan-1-one
SMILESCCCN1CCN(c2ncc(C(=O)CC(CCC(C)C)Cc3c[nH]c4ccccc34)o2)CC1
InChIInChI=1S/C27H38N4O2/c1-4-11-30-12-14-31(15-13-30)27-29-19-26(33-27)25(32)17-21(10-9-20(2)3)16-22-18-28-24-8-6-5-7-23(22)24/h5-8,18-21,28H,4,9-17H2,1-3H3
InChIKeyPCENJCJXZMELDT-UHFFFAOYSA-N
MW450.63 g/mol
LogP5.56
Rot. Bonds11

About 3-(1H-indol-3-ylmethyl)-6-methyl-1-[2-(4-propylpiperazin-1-yl)-1,3-oxazol-5-yl]heptan-1-one

3-(1H-indol-3-ylmethyl)-6-methyl-1-[2-(4-propylpiperazin-1-yl)-1,3-oxazol-5-yl]heptan-1-one (PubChem CID 157230108) has the molecular formula C27H38N4O2 and a molecular weight of 450.63 g/mol. Its IUPAC name is 3-(1H-indol-3-ylmethyl)-6-methyl-1-[2-(4-propylpiperazin-1-yl)-1,3-oxazol-5-yl]heptan-1-one.

Molecular Properties

Compound Name3-(1H-indol-3-ylmethyl)-6-methyl-1-[2-(4-propylpiperazin-1-yl)-1,3-oxazol-5-yl]heptan-1-one
PubChem CID157230108
Molecular FormulaC27H38N4O2
Molecular Weight450.63 g/mol
Exact Mass450.30
IUPAC Name3-(1H-indol-3-ylmethyl)-6-methyl-1-[2-(4-propylpiperazin-1-yl)-1,3-oxazol-5-yl]heptan-1-one
SMILESCCCN1CCN(c2ncc(C(=O)CC(CCC(C)C)Cc3c[nH]c4ccccc34)o2)CC1
InChIInChI=1S/C27H38N4O2/c1-4-11-30-12-14-31(15-13-30)27-29-19-26(33-27)25(32)17-21(10-9-20(2)3)16-22-18-28-24-8-6-5-7-23(22)24/h5-8,18-21,28H,4,9-17H2,1-3H3
InChIKeyPCENJCJXZMELDT-UHFFFAOYSA-N
XLogP5.56
TPSA65.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.63
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(4-ethylpiperazin-1-yl)-1,3-oxazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one
CID 157464633
3-(1H-indol-3-ylmethyl)-6-methyl-1-[2-(4-propylpiperazin-1-yl)-1,3-oxazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-6-methyl-1-[5-(4-propylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-6-methyl-1-[3-(4-propylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]heptan-1-one
CID 157230105
3-(1H-indol-3-ylmethyl)-1-[5-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]hexan-1-one;3-(1H-indol-3-ylmethyl)-1-[2-(4-propylpiperazin-1-yl)-1,3-oxazol-5-yl]hexan-1-one;3-(1H-indol-3-ylmethyl)-1-[5-(4-propylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]hexan-1-one;3-(1H-indol-3-ylmethyl)-1-[3-(4-propylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]hexan-1-one
CID 158667669
N-[1-(1H-indol-3-yl)-5-methylhex-4-en-2-yl]-2-(4-propylpiperazin-1-yl)-1,3-oxazole-5-carboxamide
CID 166670400
1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one
CID 149114145
1-[3-(4-tert-butylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-3-(1H-indol-3-ylmethyl)-6-methylheptan-1-one
CID 159800652
3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one
CID 146860326
5-(4-ethylpiperazin-1-yl)-N-[1-(1H-indol-3-yl)hexan-2-yl]-1,3,4-thiadiazole-2-carboxamide;N-[1-(1H-indol-3-yl)hexan-2-yl]-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide;3-(1H-indol-3-ylmethyl)-1-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-oxazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-1,2,4-triazol-5-yl]heptan-1-one
CID 159538877
1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-3-(1H-indol-3-ylmethyl)hexan-1-one
CID 158616966
[1-(1H-indol-3-yl)propan-2-ylamino]-[2-(4-propan-2-ylpiperazin-1-yl)-1,3-oxazol-5-yl]methanol
CID 145241325
1-[2-[3-(difluoromethyl)-4-methylpiperazin-1-yl]-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one
CID 157331654
3-(1H-indol-3-ylmethyl)-1-[3-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]-1H-1,2,4-triazol-5-yl]hexan-1-one
CID 161477706

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-ylmethyl)-6-methyl-1-[2-(4-propylpiperazin-1-yl)-1,3-oxazol-5-yl]heptan-1-one?
The IUPAC name of 3-(1H-indol-3-ylmethyl)-6-methyl-1-[2-(4-propylpiperazin-1-yl)-1,3-oxazol-5-yl]heptan-1-one (CID 157230108) is 3-(1H-indol-3-ylmethyl)-6-methyl-1-[2-(4-propylpiperazin-1-yl)-1,3-oxazol-5-yl]heptan-1-one.
What is the SMILES notation for 3-(1H-indol-3-ylmethyl)-6-methyl-1-[2-(4-propylpiperazin-1-yl)-1,3-oxazol-5-yl]heptan-1-one?
The canonical SMILES for 3-(1H-indol-3-ylmethyl)-6-methyl-1-[2-(4-propylpiperazin-1-yl)-1,3-oxazol-5-yl]heptan-1-one is CCCN1CCN(c2ncc(C(=O)CC(CCC(C)C)Cc3c[nH]c4ccccc34)o2)CC1.
What is the InChIKey of 3-(1H-indol-3-ylmethyl)-6-methyl-1-[2-(4-propylpiperazin-1-yl)-1,3-oxazol-5-yl]heptan-1-one?
The InChIKey is PCENJCJXZMELDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O2/c1-4-11-30-12-14-31(15-13-30)27-29-19-26(33-27)25(32)17-21(10-9-20(2)3)16-22-18-28-24-8-6-5-7-23(22)24/h5-8,18-21,28H,4,9-17H2,1-3H3.
What are the key properties of 3-(1H-indol-3-ylmethyl)-6-methyl-1-[2-(4-propylpiperazin-1-yl)-1,3-oxazol-5-yl]heptan-1-one?
3-(1H-indol-3-ylmethyl)-6-methyl-1-[2-(4-propylpiperazin-1-yl)-1,3-oxazol-5-yl]heptan-1-one has a molecular weight of 450.63 g/mol, XLogP of 5.56, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-ylmethyl)-6-methyl-1-[2-(4-propylpiperazin-1-yl)-1,3-oxazol-5-yl]heptan-1-one is sourced from PubChem (CID 157230108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).