6-[4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]-3-(5-naphthalen-2-yl-1,3-oxazol-2-yl)piperazin-1-yl]hexan-3-one

C35H38N4O4 — CID 135151498

IUPAC6-[4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]-3-(5-naphthalen-2-yl-1,3-oxazol-2-yl)piperazin-1-yl]hexan-3-one
SMILESCCC(=O)CCCN1CCN(C(=O)Cc2c(C)[nH]c3ccc(OC)cc23)C(c2ncc(-c3ccc4ccccc4c3)o2)C1
InChIInChI=1S/C35H38N4O4/c1-4-27(40)10-7-15-38-16-17-39(34(41)20-29-23(2)37-31-14-13-28(42-3)19-30(29)31)32(22-38)35-36-21-33(43-35)26-12-11-24-8-5-6-9-25(24)18-26/h5-6,8-9,11-14,18-19,21,32,37H,4,7,10,15-17,20,22H2,1-3H3
InChIKeyAWFQZSWFLWJBNQ-UHFFFAOYSA-N
MW578.71 g/mol
LogP6.48
Rot. Bonds10

About 6-[4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]-3-(5-naphthalen-2-yl-1,3-oxazol-2-yl)piperazin-1-yl]hexan-3-one

6-[4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]-3-(5-naphthalen-2-yl-1,3-oxazol-2-yl)piperazin-1-yl]hexan-3-one (PubChem CID 135151498) has the molecular formula C35H38N4O4 and a molecular weight of 578.71 g/mol. Its IUPAC name is 6-[4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]-3-(5-naphthalen-2-yl-1,3-oxazol-2-yl)piperazin-1-yl]hexan-3-one.

Molecular Properties

Compound Name6-[4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]-3-(5-naphthalen-2-yl-1,3-oxazol-2-yl)piperazin-1-yl]hexan-3-one
PubChem CID135151498
Molecular FormulaC35H38N4O4
Molecular Weight578.71 g/mol
Exact Mass578.29
IUPAC Name6-[4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]-3-(5-naphthalen-2-yl-1,3-oxazol-2-yl)piperazin-1-yl]hexan-3-one
SMILESCCC(=O)CCCN1CCN(C(=O)Cc2c(C)[nH]c3ccc(OC)cc23)C(c2ncc(-c3ccc4ccccc4c3)o2)C1
InChIInChI=1S/C35H38N4O4/c1-4-27(40)10-7-15-38-16-17-39(34(41)20-29-23(2)37-31-14-13-28(42-3)19-30(29)31)32(22-38)35-36-21-33(43-35)26-12-11-24-8-5-6-9-25(24)18-26/h5-6,8-9,11-14,18-19,21,32,37H,4,7,10,15-17,20,22H2,1-3H3
InChIKeyAWFQZSWFLWJBNQ-UHFFFAOYSA-N
XLogP6.48
TPSA91.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.71
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]-3-(5-naphthalen-2-yl-1,3-oxazol-2-yl)piperazin-1-yl]hexan-3-one?
The IUPAC name of 6-[4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]-3-(5-naphthalen-2-yl-1,3-oxazol-2-yl)piperazin-1-yl]hexan-3-one (CID 135151498) is 6-[4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]-3-(5-naphthalen-2-yl-1,3-oxazol-2-yl)piperazin-1-yl]hexan-3-one.
What is the SMILES notation for 6-[4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]-3-(5-naphthalen-2-yl-1,3-oxazol-2-yl)piperazin-1-yl]hexan-3-one?
The canonical SMILES for 6-[4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]-3-(5-naphthalen-2-yl-1,3-oxazol-2-yl)piperazin-1-yl]hexan-3-one is CCC(=O)CCCN1CCN(C(=O)Cc2c(C)[nH]c3ccc(OC)cc23)C(c2ncc(-c3ccc4ccccc4c3)o2)C1.
What is the InChIKey of 6-[4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]-3-(5-naphthalen-2-yl-1,3-oxazol-2-yl)piperazin-1-yl]hexan-3-one?
The InChIKey is AWFQZSWFLWJBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N4O4/c1-4-27(40)10-7-15-38-16-17-39(34(41)20-29-23(2)37-31-14-13-28(42-3)19-30(29)31)32(22-38)35-36-21-33(43-35)26-12-11-24-8-5-6-9-25(24)18-26/h5-6,8-9,11-14,18-19,21,32,37H,4,7,10,15-17,20,22H2,1-3H3.
What are the key properties of 6-[4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]-3-(5-naphthalen-2-yl-1,3-oxazol-2-yl)piperazin-1-yl]hexan-3-one?
6-[4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]-3-(5-naphthalen-2-yl-1,3-oxazol-2-yl)piperazin-1-yl]hexan-3-one has a molecular weight of 578.71 g/mol, XLogP of 6.48, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]-3-(5-naphthalen-2-yl-1,3-oxazol-2-yl)piperazin-1-yl]hexan-3-one is sourced from PubChem (CID 135151498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).